HF4

4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one

Created: 2018-06-27
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count4
Bond Count46
Aromatic Bond Count0
2D diagram of HF4
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Chemical Component Summary

Name4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one
SynonymsCytarabine-TRIPHOSPHATE
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC9 H16 N3 O14 P3
Molecular Weight483.156
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=1N(C(=O)N=C(N)C=1)C2C(C(C(COP(OP(OP(=O)(O)O)(O)=O)(O)=O)O2)O)O
SMILESCACTVS3.385NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
SMILESOpenEye OEToolkits2.0.6C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILESCACTVS3.385 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2O
Canonical SMILESOpenEye OEToolkits2.0.6 C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChIInChI1.03 InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
InChIKeyInChI1.03 PCDQPRRSZKQHHS-CCXZUQQUSA-N

Related Resource References

Resource NameReference
PubChem 25774
ChEMBL CHEMBL3417290