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{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid
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ChemBase ID:
102871
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Molecular Formular:
C19H25N8O11P
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Molecular Mass:
572.422561
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Monoisotopic Mass:
572.13804029
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SMILES and InChIs
SMILES:
Nc1nc(=O)n(cc1)C1OC(COP(=O)(O)OC2C(O)C(OC2CO)n2cnc3c2ncnc3N)C(O)C1O
Canonical SMILES:
OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N
InChI:
InChI=1S/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-12(30)11(29)8(37-17)4-35-39(33,34)38-14-7(3-28)36-18(13(14)31)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)
InChIKey:
NHEPQPHJXSVOGF-UHFFFAOYSA-N
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Cite this record
CBID:102871 http://www.chembase.cn/molecule-102871.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid
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IUPAC Traditional name
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[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid
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Synonyms
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ApC
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ADENYLYL-(3'→5')-CYTIDINE
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CAS Number
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EC 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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2.0871882
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H Acceptors
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15
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H Donor
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7
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LogD (pH = 5.5)
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-6.5290565
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LogD (pH = 7.4)
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-6.4925485
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Log P
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-6.612874
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Molar Refractivity
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124.8343 cm3
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Polarizability
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49.398342 Å3
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Polar Surface Area
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283.45 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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0°C
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Show
data source
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MSDS Link
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Purity
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~97%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent