K2R

3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid

Created: 2020-05-25
Last modified:  2020-11-25

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count4
Bond Count57
Aromatic Bond Count16
2D diagram of K2R
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Chemical Component Summary

Name3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid
Systematic Name (OpenEye OEToolkits)3-[3-[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid
FormulaC19 H21 N4 O9 P
Molecular Weight480.365
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)c2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O)CCC(=O)O
Canonical SMILESCACTVS3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cc(c1)c2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CCC(=O)O
InChIInChI1.03 InChI=1S/C19H21N4O9P/c24-13(25)5-4-10-2-1-3-11(6-10)14-15-18(21-8-20-14)23(9-22-15)19-17(27)16(26)12(32-19)7-31-33(28,29)30/h1-3,6,8-9,12,16-17,19,26-27H,4-5,7H2,(H,24,25)(H2,28,29,30)/t12-,16-,17-,19-/m1/s1
InChIKeyInChI1.03 OPBOIJBNPKQEFR-MYFFOXHASA-N

Related Resource References

Resource NameReference
PubChem 132217993