2ID

[(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate

Created: 2015-01-22
Last modified:  2015-04-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count4
Bond Count50
Aromatic Bond Count10
2D diagram of 2ID
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(1R,2S,4S,5S)-4-[2-iodanyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
FormulaC13 H18 I N5 O8 P2
Molecular Weight561.163
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OC3CC(n1c2nc(I)nc(c2nc1)NC)C4CC34COP(=O)(O)O
SMILESCACTVS3.385CNc1nc(I)nc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)[C]4(CO[P](O)(O)=O)C[CH]34
SMILESOpenEye OEToolkits1.9.2CNc1c2c(nc(n1)I)n(cn2)C3CC(C4(C3C4)COP(=O)(O)O)OP(=O)(O)O
Canonical SMILESCACTVS3.385 CNc1nc(I)nc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@]4(CO[P](O)(O)=O)C[C@H]34
Canonical SMILESOpenEye OEToolkits1.9.2 CNc1c2c(nc(n1)I)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1
InChIKeyInChI1.03 NMVWLEUONAKGCD-SMWKGLLFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL444278
PubChem 44448831
ChEMBL CHEMBL444278