R1T

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

Created:2007-06-18
Last modified:  2021-03-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count2
Bond Count53
Aromatic Bond Count11
2D diagram of R1T

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE
Synonyms2-[(1R)-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

TypeProgramVersionDescriptor
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-/m1/s1
InChIKeyInChI1.03 ORVRYSKZCUVOLA-SECBINFHSA-N

Related Resource References

Resource NameReference
PubChem 16758219