VC9

2'-deoxy-5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine

Created: 2018-03-26
Last modified:  2018-06-20

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count3
Bond Count47
Aromatic Bond Count0
2D diagram of VC9
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Chemical Component Summary

Name2'-deoxy-5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
Systematic Name (OpenEye OEToolkits)[[[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-bis(bromanyl)methyl]phosphonic acid
FormulaC10 H16 Br2 N3 O12 P3
Molecular Weight622.976
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(Br)(P(O)(O)=O)Br)=O
SMILESCACTVS3.385NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)O2
SMILESOpenEye OEToolkits2.0.6C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O
Canonical SMILESCACTVS3.385 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)O2
Canonical SMILESOpenEye OEToolkits2.0.6 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O
InChIInChI1.03 InChI=1S/C10H16Br2N3O12P3/c11-10(12,28(18,19)20)29(21,22)27-30(23,24)25-4-6-5(16)3-8(26-6)15-2-1-7(13)14-9(15)17/h1-2,5-6,8,16H,3-4H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t5-,6+,8+/m0/s1
InChIKeyInChI1.03 QBTCYYWCAIICFQ-SHYZEUOFSA-N

Related Resource References

Resource NameReference
PubChem 134163703