CA0
Summary
Name: | 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine |
Formula: | C11 H15 N6 O8 P |
Formal charge: | 0 |
Formula weight: | 390.246 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine |
OpenEye OEToolkits | 1.7.2 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(OC(=O)N)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
InChI | InChI | 1.03 | InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1 |
InChIKey | InChI | 1.03 | CHSNPOFVFYPELH-KQYNXXCUSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
SMILES | CACTVS | 3.370 | NC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)N)O)O)N |
SMILES | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)N)O)O)N |