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{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid amine
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ChemBase ID:
131021
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Molecular Formular:
C10H17N6O7P
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Molecular Mass:
364.251741
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Monoisotopic Mass:
364.08963354
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SMILES and InChIs
SMILES:
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)O)O)O)N.N
Canonical SMILES:
OC1C(O)C(OC1n1cnc2c1ncnc2N)COP(=O)(O)O.N
InChI:
InChI=1S/C10H14N5O7P.H3N/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1H3
InChIKey:
AZNKZKHDGUOJLW-UHFFFAOYSA-N
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Cite this record
CBID:131021 http://www.chembase.cn/molecule-131021.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid amine
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IUPAC Traditional name
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amine vidarabine phosphate
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Synonyms
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Adenosine-8-14C 5′-monophosphate diammonium salt
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.2246279
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H Acceptors
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10
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H Donor
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5
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LogD (pH = 5.5)
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-4.751471
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LogD (pH = 7.4)
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-5.7464666
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Log P
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-5.1917515
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Molar Refractivity
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74.0685 cm3
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Polarizability
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29.089455 Å3
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Polar Surface Area
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186.07 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent