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2382-66-3 molecular structure
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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

ChemBase ID: 102871
Molecular Formular: C19H25N8O11P
Molecular Mass: 572.422561
Monoisotopic Mass: 572.13804029
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

Cite this record

CBID:102871 http://www.chembase.cn/molecule-102871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[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
IUPAC Traditional name
[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
Synonyms
ApC
ADENYLYL-(3'→5')-CYTIDINE
CAS Number
2382-66-3
EC Number
219-187-7
PubChem SID
162090305
PubChem CID
98235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02104847 external link Add to cart Please log in.
Data Source Data ID
PubChem 98235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0871882  H Acceptors 15 
H Donor LogD (pH = 5.5) -6.5290565 
LogD (pH = 7.4) -6.4925485  Log P -6.612874 
Molar Refractivity 124.8343 cm3 Polarizability 49.398342 Å3
Polar Surface Area 283.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
~97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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