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6220-63-9 molecular structure
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{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

ChemBase ID: 131800
Molecular Formular: C9H14N3O7P
Molecular Mass: 307.197121
Monoisotopic Mass: 307.05693643
SMILES and InChIs

SMILES:
c1cn(c(=O)nc1N)C1CC(C(O1)CO)OP(=O)(O)O
Canonical SMILES:
OCC1OC(CC1OP(=O)(O)O)n1ccc(nc1=O)N
InChI:
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)
InChIKey:
FVSAHFFHPOLBLL-UHFFFAOYSA-N

Cite this record

CBID:131800 http://www.chembase.cn/molecule-131800.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)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
IUPAC Traditional name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid
Synonyms
2′-Deoxycytidine 3′-monophosphate
CAS Number
6220-63-9
MDL Number
MFCD00070165
PubChem SID
162226077
PubChem CID
3274948

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 3274948 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1573411  H Acceptors
H Donor LogD (pH = 5.5) -4.485237 
LogD (pH = 7.4) -5.6634254  Log P -2.3395295 
Molar Refractivity 63.907 cm3 Polarizability 25.347824 Å3
Polar Surface Area 154.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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