JHZ

(2R,4S,6R)-4-amino-4,6-dimethyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

Created: 2010-06-08
Last modified:  2012-05-16

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count6
Bond Count64
Aromatic Bond Count0
2D diagram of JHZ
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Chemical Component Summary

Name(2R,4S,6R)-4-amino-4,6-dimethyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Systematic Name (OpenEye OEToolkits)[(2R,4S,6R)-4-azanyl-4,6-dimethyl-5-oxidanylidene-oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
FormulaC17 H27 N3 O13 P2
Molecular Weight543.356
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(N)(C3)C)C)O)O)C
SMILESCACTVS3.370C[CH]1O[CH](C[C](C)(N)C1=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O
SMILESOpenEye OEToolkits1.7.6CC1C(=O)C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)(C)N
Canonical SMILESCACTVS3.370 C[C@H]1O[C@@H](C[C@](C)(N)C1=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1C(=O)[C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N
InChIInChI1.03 InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10+,11-,12-,13-,17+/m1/s1
InChIKeyInChI1.03 LXNLHPYBLNFMEH-XXXNSVIPSA-N

Related Resource References

Resource NameReference
PubChem 15519421
ChEBI CHEBI:32331