2JW

1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

Created: 2013-11-12
Last modified:  2014-09-10

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count4
Bond Count52
Aromatic Bond Count6
2D diagram of 2JW
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Chemical Component Summary

Name1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Systematic Name (OpenEye OEToolkits)[(2R,4aR,6R,7aR)-6-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(4-nitrophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
FormulaC17 H18 N3 O10 P
Molecular Weight455.313
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[O-][N+](=O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O
SMILESCACTVS3.385CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccc(cc4)[N+]([O-])=O)[P](O)(O)=O)C(=O)NC1=O
SMILESOpenEye OEToolkits1.7.6CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4ccc(cc4)[N+](=O)[O-])P(=O)(O)O
Canonical SMILESCACTVS3.385 CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(cc4)[N+]([O-])=O)[P](O)(O)=O)C(=O)NC1=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)CO[C@@](O3)(c4ccc(cc4)[N+](=O)[O-])P(=O)(O)O
InChIInChI1.03 InChI=1S/C17H18N3O10P/c1-9-7-19(16(22)18-15(9)21)14-6-12-13(29-14)8-28-17(30-12,31(25,26)27)10-2-4-11(5-3-10)20(23)24/h2-5,7,12-14H,6,8H2,1H3,(H,18,21,22)(H2,25,26,27)/t12-,13-,14-,17-/m1/s1
InChIKeyInChI1.03 BODNGCHFOUEZME-VMUDFCTBSA-N

Related Resource References

Resource NameReference
PubChem 137348055