55T

5'-O-[(R)-[(S)-[3-(acetylamino)phenyl](phosphono)methoxy](hydroxy)phosphoryl]cytidine

Created: 2015-07-30
Last modified:  2016-09-07

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count5
Bond Count62
Aromatic Bond Count6
2D diagram of 55T
Toggle HydrogenToggle Labels

Chemical Component Summary

Name5'-O-[(R)-[(S)-[3-(acetylamino)phenyl](phosphono)methoxy](hydroxy)phosphoryl]cytidine
Systematic Name (OpenEye OEToolkits)[(S)-(3-acetamidophenyl)-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-methyl]phosphonic acid
FormulaC18 H24 N4 O12 P2
Molecular Weight550.35
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N1(C=CC(=NC1=O)N)C2C(C(C(O2)COP(=O)(O)OC(P(O)(=O)O)c3cc(ccc3)NC(C)=O)O)O
SMILESCACTVS3.385CC(=O)Nc1cccc(c1)[CH](O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N)[P](O)(O)=O
SMILESOpenEye OEToolkits1.9.2CC(=O)Nc1cccc(c1)C(OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)P(=O)(O)O
Canonical SMILESCACTVS3.385 CC(=O)Nc1cccc(c1)[C@@H](O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 CC(=O)Nc1cccc(c1)[C@@H](OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)P(=O)(O)O
InChIInChI1.03 InChI=1S/C18H24N4O12P2/c1-9(23)20-11-4-2-3-10(7-11)17(35(27,28)29)34-36(30,31)32-8-12-14(24)15(25)16(33-12)22-6-5-13(19)21-18(22)26/h2-7,12,14-17,24-25H,8H2,1H3,(H,20,23)(H,30,31)(H2,19,21,26)(H2,27,28,29)/t12-,14-,15-,16-,17+/m1/s1
InChIKeyInChI1.03 DIZKZDHPUBLUSO-NHMWIVBRSA-N

Related Resource References

Resource NameReference
PubChem 121595964