TS1

4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE


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Chemical Component Summary

Name4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE
Identifiers4-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]butyl dihydrogen phosphate
FormulaC14 H23 N4 O11 P
Molecular Weight454.326
TypeNON-POLYMER
Isomeric SMILESC(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O
InChIInChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8-,10+/m1/s1
InChIKeyVBXZSBKAJFXURR-MRTMQBJTSA-N

Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count3
Bond Count54
Aromatic Bond Count10

Drug Info: DrugBank

DrugBank IDDB02135 
Name1-deoxy-1-{2,6,8-trioxo-7-[4-(phosphonooxy)butyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol
Groups experimental
Synonyms
  • 4-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]butyl dihydrogen phosphate
  • 1-deoxy-1-{2,6,8-trioxo-7-[4-(phosphonooxy)butyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol

Drug Targets

NameTarget SequencePharmacological ActionActions
6,7-dimethyl-8-ribityllumazine synthaseMKGGAGVPDLPSLDASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDD...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 657027, 5289499