S1T

2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE

Created: 2007-06-18
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count2
Bond Count53
Aromatic Bond Count11
2D diagram of S1T
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Chemical Component Summary

Name2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE
Synonyms2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP
Systematic Name (OpenEye OEToolkits)2-[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-(1-hydroxyethyl)-3-methyl-thiophen-2-yl]ethyl phosphono hydrogen phosphate
FormulaC15 H23 N3 O8 P2 S
Molecular Weight467.371
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C
SMILESCACTVS3.341C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N
SMILESOpenEye OEToolkits1.5.0Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.341 C[C@H](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(sc(c1Cc2cnc(nc2N)C)[C@H](C)O)CCO[P@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m0/s1
InChIKeyInChI1.03 ORVRYSKZCUVOLA-VIFPVBQESA-N

Related Resource References

Resource NameReference
PubChem 16758218