3TD

(1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol

Created: 2011-01-18
Last modified:  2011-12-14

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count4
Bond Count38
Aromatic Bond Count0
2D diagram of 3TD
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Chemical Component Summary

Name(1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol
Systematic Name (OpenEye OEToolkits)[(2R,3S,4R,5S)-5-[3-methyl-2,4-bis(oxidanylidene)-1H-pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
FormulaC10 H15 N2 O9 P
Molecular Weight338.208
TypeRNA LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC=C(C(=O)N1C)C2OC(COP(=O)(O)O)C(O)C2O
SMILESCACTVS3.370CN1C(=O)NC=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O
SMILESOpenEye OEToolkits1.7.6CN1C(=O)C(=CNC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILESCACTVS3.370 CN1C(=O)NC=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O
Canonical SMILESOpenEye OEToolkits1.7.6 CN1C(=O)C(=CNC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChIInChI1.03 InChI=1S/C10H15N2O9P/c1-12-9(15)4(2-11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1
InChIKeyInChI1.03 XBPGZENOIJPXSD-XUTVFYLZSA-N

Related Resource References

Resource NameReference
PubChem 52941584
ChEBI CHEBI:74731