N,N'-[4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)hexopyranosyl]-3-C-formylpentofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine--hydrogen chloride (1/3)
CAS Number: 6160-32-3
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C[C@@H]([C@@]([C@H]1O[C@@H]([C@H]([C@@H]2O)NC)O[C@@H](CO)[C@@H]2O)(C=O)O)O[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)NC(N)=N)O)NC(N)=N)[C@@H]1O.Cl.Cl.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
HCl.HCl.HCl.C21H39N7O12
Molecular Weight
581.578
Drug-likeness
1.9975
CAS
6160-32-3
InChI key
QVTWQIWXCYMFQI-SWFJDBHVSA-N
SMILES
C[C@@H]([C@@]([C@H]1O[C@@H]([C@H]([C@@H]2O)NC)O[C@@H](CO)[C@@H]2O)(C=O)O)O[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)NC(N)=N)O)NC(N)=N)[C@@H]1O.Cl.Cl.Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 6160-32-3 |
| Molecule Name | N,N'-[4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)hexopyranosyl]-3-C-formylpentofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine--hydrogen chloride (1/3) |
| Molecular Formula | HCl.HCl.HCl.C21H39N7O12 |
| SMILES | C[C@@H]([C@@]([C@H]1O[C@@H]([C@H]([C@@H]2O)NC)O[C@@H](CO)[C@@H]2O)(C=O)O)O[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)NC(N)=N)O)NC(N)=N)[C@@H]1O.Cl.Cl.Cl |
| InChI | InChI=1S/C21H39N7O12.3ClH/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;;;/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*1H/t5-,6-,7-,8-,9-,10+,11-,12-,13+,14+,15+,16-,1 |
| InChI Key | QVTWQIWXCYMFQI-SWFJDBHVSA-N |
| CanonicalSyTyLFy | b4c78b1024ffd0e5 |
| TotalMolweight | 690.96 |
| Molecular Weight | 581.578 |
| MonoisotopicMass | 581.265673 |
| CLogP | -8.2075 |
| CLogS | 0.965 |
| H Acceptors | 19 |
| H Donors | 14 |
| TotalSurfaceArea | 392.72 |
| Relative PSA | 0.61331 |
| PolarSurfaceArea | 331.43 |
| Drug-likeness | 1.9975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.4 |
| Molecula Flexibility | 0.34859 |
| Molecular Complexity | 0.9927 |
| Fragments | 4 |
| Non HAtoms | 40 |
| NonCHAtoms | 19 |
| Electronegative Atoms | 19 |
| StereoCenters | 15 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Sp3Atoms | 30 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 3 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |