8ML

2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate

Created: 2017-08-04
Last modified:  2018-06-27

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count6
Bond Count76
Aromatic Bond Count6
2D diagram of 8ML
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Chemical Component Summary

Name2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2~{S},3~{S},4~{R},5~{R})-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
FormulaC18 H33 N4 O16 P3 S
Molecular Weight686.458
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ncc(CN2[CH](S[CH](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)[C](O)(CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c(N)n1
SMILESOpenEye OEToolkits2.0.6Cc1ncc(c(n1)N)CN2C(SC(C2=C)CCOP(=O)(O)OP(=O)(O)O)C(CO)(C(C(C(COP(=O)(O)O)O)O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CN2[C@@H](S[C@H](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ncc(c(n1)N)CN2C(SC(C2=C)CCOP(=O)(O)OP(=O)(O)O)[C@](CO)([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C18H33N4O16P3S/c1-9-13(3-4-36-41(34,35)38-40(31,32)33)42-17(22(9)6-11-5-20-10(2)21-16(11)19)18(27,8-23)15(26)14(25)12(24)7-37-39(28,29)30/h5,12-15,17,23-27H,1,3-4,6-8H2,2H3,(H,34,35)(H2,19,20,21)(H2,28,29,30)(H2,31,32,33)/t12-,13-,14-,15+,17?,18+/m1/s1
InChIKeyInChI1.03 MJHVDDPQXKRRMA-OYVLIZFGSA-N

Related Resource References

Resource NameReference
PubChem 137348727