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102783-50-6 molecular structure
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{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid amine

ChemBase ID: 134246
Molecular Formular: C9H17N4O7P
Molecular Mass: 324.227641
Monoisotopic Mass: 324.08348553
SMILES and InChIs

SMILES:
c1cn(c(=O)nc1N)C1CC(C(O1)CO)OP(=O)(O)O.N
Canonical SMILES:
OCC1OC(CC1OP(=O)(O)O)n1ccc(nc1=O)N.N
InChI:
InChI=1S/C9H14N3O7P.H3N/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);1H3
InChIKey:
VCTPYSBTEURORB-UHFFFAOYSA-N

Cite this record

CBID:134246 http://www.chembase.cn/molecule-134246.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 amine
IUPAC Traditional name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid amine
Synonyms
3′-dCMP
2′-Deoxycytidine 3′-monophosphate ammonium salt
CAS Number
102783-50-6
MDL Number
MFCD00058230
PubChem SID
162228523
24894059
PubChem CID
16219267

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D6897 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219267 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 Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D6897 external link
Application
2′-Deoxycytidine 3′-monophosphate (3′-dCMP) and 3′-dCMPH are used as a model molecules to elucidate the mechanism(s) of the nascent stage of DNA strand breakage and to study nucleic acid base modifications by adduct formation.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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