Dipotassium 3,5-dideoxy-9-O-{3,5-dideoxy-5-[(1-oxidanidylethylidene)amino]non-2-ulopyranonosyl}-5-[(1-oxidanidylethylidene)amino]non-2-ulopyranosonic acid
CAS Number: 114474-59-8
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C/C(/[O-])=N\[C@H]([C@H](C1)O)[C@H]([C@@H]([C@@H](CO[C@@](C[C@@H]2O)(C(O)=O)O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H]2/N=C(\C)/[O-])O)O)O[C@@]1(C(O)=O)O.[K+].[K+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
K.K.C22H34N2O17
Molecular Weight
598.509
Drug-likeness
-5.0855
CAS
114474-59-8
InChI key
GWXXDIQADFGQPM-NMVBSERJSA-L
SMILES
C/C(/[O-])=N\[C@H]([C@H](C1)O)[C@H]([C@@H]([C@@H](CO[C@@](C[C@@H]2O)(C(O)=O)O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H]2/N=C(\C)/[O-])O)O)O[C@@]1(C(O)=O)O.[K+].[K+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 114474-59-8 |
| Molecule Name | Dipotassium 3,5-dideoxy-9-O-{3,5-dideoxy-5-[(1-oxidanidylethylidene)amino]non-2-ulopyranonosyl}-5-[(1-oxidanidylethylidene)amino]non-2-ulopyranosonic acid |
| Molecular Formula | K.K.C22H34N2O17 |
| SMILES | C/C(/[O-])=N\[C@H]([C@H](C1)O)[C@H]([C@@H]([C@@H](CO[C@@](C[C@@H]2O)(C(O)=O)O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H]2/N=C(\C)/[O-])O)O)O[C@@]1(C(O)=O)O.[K+].[K+] |
| InChI | InChI=1S/C22H36N2O17.2K/c1-7(26)23-13-9(28)3-21(38,19(34)35)40-17(13)16(33)12(31)6-39-22(20(36)37)4-10(29)14(24-8(2)27)18(41-22)15(32)11(30)5-25;;/h9-18,25,28-33,38H,3-6H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)(H,36,37);;/q;2*+1/p-2/t9-,10-,11-,12-,13-,14+,15- |
| InChI Key | GWXXDIQADFGQPM-NMVBSERJSA-L |
| CanonicalSyTyLFy | aec87b02c9dd1316 |
| TotalMolweight | 676.705 |
| Molecular Weight | 598.509 |
| MonoisotopicMass | 598.185753 |
| CLogP | -10.833 |
| CLogS | 0.149 |
| H Acceptors | 19 |
| H Donors | 10 |
| TotalSurfaceArea | 401.88 |
| Relative PSA | 0.59386 |
| PolarSurfaceArea | 334.97 |
| Drug-likeness | -5.0855 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.39024 |
| Molecula Flexibility | 0.55689 |
| Molecular Complexity | 0.98867 |
| Fragments | 3 |
| Non HAtoms | 41 |
| NonCHAtoms | 19 |
| Electronegative Atoms | 19 |
| StereoCenters | 12 |
| Rotatable Bond | 12 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 33 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |