DJJ

5'-O-[(R)-{[(R)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine

Created: 2017-10-26
Last modified:  2018-06-20

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count4
Bond Count47
Aromatic Bond Count0
2D diagram of DJJ
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Chemical Component Summary

Name5'-O-[(R)-{[(R)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine
Systematic Name (OpenEye OEToolkits)[(~{S})-[[[(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]-chloranyl-methyl]phosphonic acid
FormulaC10 H17 Cl N3 O12 P3
Molecular Weight499.629
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(Cl)P(O)(O)=O)=O
SMILESCACTVS3.385NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](Cl)[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)Cl)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@@H](Cl)[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@H](P(=O)(O)O)Cl)O)O
InChIInChI1.03 InChI=1S/C10H17ClN3O12P3/c11-9(27(17,18)19)28(20,21)26-29(22,23)24-4-6-5(15)3-8(25-6)14-2-1-7(12)13-10(14)16/h1-2,5-6,8-9,15H,3-4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,6+,8+,9-/m0/s1
InChIKeyInChI1.03 DDLGFLMLTFUPNR-LWIVVEGESA-N

Related Resource References

Resource NameReference
PubChem 134163699