TDN

2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

Created:2016-04-07
Last modified:  2016-09-28

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count55
Aromatic Bond Count6
2D diagram of TDN

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Chemical Component Summary

Name2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)2-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
FormulaC15 H24 N4 O8 P2 S
Molecular Weight482.386
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
SMILESOpenEye OEToolkits2.0.4CCC(=C1N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O
Canonical SMILESCACTVS3.385 CCC(\O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.4 CC/C(=C\1/N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)/O
InChIInChI1.03 InChI=1S/C15H24N4O8P2S/c1-4-12(20)15-19(8-11-7-17-10(3)18-14(11)16)9(2)13(30-15)5-6-26-29(24,25)27-28(21,22)23/h7,20H,4-6,8H2,1-3H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/b15-12+
InChIKeyInChI1.03 MLWWWBMKISFTSY-NTCAYCPXSA-N

Related Resource References

Resource NameReference
PubChem 137350048