2YR
Summary
Name: | 2'-deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate) |
Formula: | C11 H18 N3 O7 P S |
Formal charge: | 0 |
Formula weight: | 367.315 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2'-deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate) |
OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-3-oxidanyl-5-[2-oxidanylidene-4-(2-sulfanylethylamino)pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(N1C(=O)N=C(NCCS)C=C1)CC2O |
InChI | InChI | 1.03 | InChI=1S/C11H18N3O7PS/c15-7-5-10(21-8(7)6-20-22(17,18)19)14-3-1-9(12-2-4-23)13-11(14)16/h1,3,7-8,10,15,23H,2,4-6H2,(H,12,13,16)(H2,17,18,19)/t7-,8+,10+/m0/s1 |
InChIKey | InChI | 1.03 | OJZURBTUERORPR-QXFUBDJGSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NCCS |
SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NCCS |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NCCS)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(OC1N2C=CC(=NC2=O)NCCS)COP(=O)(O)O)O |