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1032-65-1 molecular structure
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{[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

ChemBase ID: 126901
Molecular Formular: C9H14N3O7P
Molecular Mass: 307.197121
Monoisotopic Mass: 307.05693643
SMILES and InChIs

SMILES:
c1cn(c(=O)nc1N)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O
Canonical SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(nc1=O)N
InChI:
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKey:
NCMVOABPESMRCP-SHYZEUOFSA-N

Cite this record

CBID:126901 http://www.chembase.cn/molecule-126901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
IUPAC Traditional name
dCMP
Synonyms
Deoxycytidine monophosphate
dCMP
2′-Deoxycytidine 5′-monophosphate
Deoxycytidylic acid
胞嘧啶脱氧核苷酸
2′-脱氧胞苷 5′-单磷酸
CAS Number
1032-65-1
EC Number
213-849-9
MDL Number
MFCD00006546
Beilstein Number
41062
PubChem SID
24894158
162221227
PubChem CID
624
13945
CHEBI ID
15918
CHEMBL
374699
Chemspider ID
13343
MeSH Name
Deoxycytidine+monophosphate
Wikipedia Title
Deoxycytidine_monophosphate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2800924  H Acceptors
H Donor LogD (pH = 5.5) -4.4607296 
LogD (pH = 7.4) -5.543908  Log P -2.284406 
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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179-180 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
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
≥95.0% expand Show data source
98% expand Show data source
Grade
Sigma Grade expand Show data source
Empirical Formula (Hill Notation)
C9H14N3O7P expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D7750 external link
包装
1 g in poly bottle
Application
2′-Deoxycytidine 5′-monophosphate (dCMP) is used as a substrate of uridine monophosphate (UMP)/cytidine monophosphate (CMP) kinase (EC 2.7.4.4) to form dCDP which upon phosphorylation to dCTP supports DNA biosynthesis.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D7750.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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