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2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-phenylphenyl)amino]-6,9-dihydro-1H-purin-6-one
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ChemBase ID:
165970
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Molecular Formular:
C22H22N6O4
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Molecular Mass:
434.44788
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Monoisotopic Mass:
434.17025321
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SMILES and InChIs
SMILES:
C1C([C@H](O[C@H]1n1c2c(nc1Nc1ccc(cc1)c1ccccc1)c(=O)[nH]c(n2)N)CO)O
Canonical SMILES:
OC[C@H]1O[C@H](CC1O)n1c(Nc2ccc(cc2)c2ccccc2)nc2c1nc(N)[nH]c2=O
InChI:
InChI=1S/C22H22N6O4/c23-21-26-19-18(20(31)27-21)25-22(28(19)17-10-15(30)16(11-29)32-17)24-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-17,29-30H,10-11H2,(H,24,25)(H3,23,26,27,31)/t15?,16-,17-/m1/s1
InChIKey:
JPQHAFBEGLGQRF-YJEKIOLLSA-N
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Cite this record
CBID:165970 http://www.chembase.cn/molecule-165970.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-phenylphenyl)amino]-6,9-dihydro-1H-purin-6-one
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IUPAC Traditional name
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2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-phenylphenyl)amino]-1H-purin-6-one
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Synonyms
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8-([1,1'-Biphenyl]-4-ylamino)-2'-deoxy-guanosine
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DG-C8-ABP
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N-(2'-Deoxyguanosin-8-yl)-4-aminobiphenyl
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.160952
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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1.9658014
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LogD (pH = 7.4)
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1.9651544
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Log P
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1.965821
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Molar Refractivity
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116.2061 cm3
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Polarizability
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45.042934 Å3
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Polar Surface Area
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147.02 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent