0KX
Summary
Name: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine |
Formula: | C9 H17 N4 O12 P3 |
Formal charge: | 0 |
Formula weight: | 466.172 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine |
OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-N-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O |
InChI | InChI | 1.03 | InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-26(16,17)12-27(18,19)25-28(20,21)22/h1-2,5-6,8,14H,3-4H2,(H2,10,11,15)(H2,20,21,22)(H3,12,16,17,18,19)/t5-,6+,8+/m0/s1 |
InChIKey | InChI | 1.03 | STYMTWKSQLVXJN-SHYZEUOFSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2 |
SMILES | CACTVS | 3.370 | NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O |