Chemical : PUBCHEM_43835320
Casrn : 68141-45-7 |
MolName : PUBCHEM_43835320 |
MolecularFormula : K.C21H27N7O17P3 |
Smiles : NC(c1ccc[n+](C(C2O)OC(COP([O-])(OP([O-])(OCC(C(C3OP(O)(O)=O)O)OC3n3c4ncnc(N)c4nc3)=O)=O)C2O)c1)=O.[K+] |
InChI : InChI=1S/C21H28N7O17P3.K/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38, |
InChIK : YUTBYWSDZWYADH-UHFFFAOYSA-M |
CanonicalSyTyLFy : 8141fb1bc3c878b2 |
TotalMolweight : 781.497 |
Molweight : 742.399 |
MonoisotopicMass : 742.067634 |
CLogP : -17.258 |
CLogS : 0.567 |
H Acceptors : 24 |
H Donors : 7 |
TotalSurfaceArea : 463.83 |
Relative PSA : 0.6279 |
PolarSurfaceArea : 399.88 |
Druglikeness : -49.155 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47917 |
Molecula Flexibility : 0.59145 |
Molecular Complexity : 0.98069 |
Fragments : 2 |
Non HAtoms : 48 |
NonCHAtoms : 27 |
Electronegative Atoms : 27 |
StereoCenters : 10 |
Rotatable Bond : 13 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 26 |
Symmetricatoms : 1 |
Amides : 1 |
Aromatic Nitrogens : 5 |
BasicNitrogens : 1 |
AcidicOxygens : 4 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |