0R6
Summary
Name: | 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate) |
Formula: | C19 H20 N3 O13 P3 |
Formal charge: | 0 |
Formula weight: | 591.296 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate) |
OpenEye OEToolkits | 1.7.6 | [[(2R,3S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3O |
InChI | InChI | 1.03 | InChI=1S/C19H20N3O13P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-22(19(24)21-18(14)20)17-9-15(23)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,23H,9,11H2,(H,28,29)(H,30,31)(H2,20,21,24)(H2,25,26,27)/t15-,16+,17+/m0/s1 |
InChIKey | InChI | 1.03 | CPJFKEBWOPVPDF-GVDBMIGSSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
SMILES | CACTVS | 3.370 | NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |