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{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid
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ChemBase ID:
125633
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Molecular Formular:
C10H15N5O10P2
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Molecular Mass:
427.201122
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Monoisotopic Mass:
427.02941497
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SMILES and InChIs
SMILES:
O=P(O)(O)OCC1OC(n2cnc3c(ncnc23)N)C(O)C1OP(=O)(O)O
Canonical SMILES:
OC1C(OP(=O)(O)O)C(OC1n1cnc2c1ncnc2N)COP(=O)(O)O
InChI:
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)
InChIKey:
WHTCPDAXWFLDIH-UHFFFAOYSA-N
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Cite this record
CBID:125633 http://www.chembase.cn/molecule-125633.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)-4-hydroxy-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid
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IUPAC Traditional name
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[5-(6-aminopurin-9-yl)-4-hydroxy-2-[(phosphonooxy)methyl]oxolan-3-yl]oxyphosphonic acid
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Synonyms
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3'-Phosphoadenylate
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Adenosine 3',5'-bisphosphate
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CAS Number
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.7094467
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H Acceptors
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12
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H Donor
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6
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LogD (pH = 5.5)
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-7.3949475
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LogD (pH = 7.4)
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-9.70835
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Log P
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-4.8453736
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Molar Refractivity
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84.9414 cm3
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Polarizability
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33.697124 Å3
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Polar Surface Area
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232.6 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent