PRX

ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER

Created: 2003-02-18
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count4
Bond Count48
Aromatic Bond Count10
2D diagram of PRX
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Chemical Component Summary

NameADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER
SynonymsADENOSINE-5'-PROPYLPHOSPHATE
Systematic Name (OpenEye OEToolkits)[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl propyl hydrogen phosphate
FormulaC13 H20 N5 O7 P
Molecular Weight389.301
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC1C(OC(COP(=O)(O)OCCC)C1O)n2cnc3c2ncnc3N
SMILESCACTVS3.385CCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits1.7.6CCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILESCACTVS3.385 CCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits1.7.6 CCCO[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChIInChI1.03 InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyInChI1.03 XAMXMSZRQHPMRX-QYVSTXNMSA-N

Drug Info: DrugBank

DrugBank IDDB03230 
NameAdenosine-5'-Propylphosphate
Groups experimental
SynonymsAdenosine-5'-Propylphosphate

Drug Targets

NameTarget SequencePharmacological ActionActions
Acetyl-coenzyme A synthetaseMSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWIT...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 447832