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132619-66-0 molecular structure
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sodium {[({[(2S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

ChemBase ID: 133541
Molecular Formular: C9H15N3NaO12P3
Molecular Mass: 473.139353
Monoisotopic Mass: 472.97662711
SMILES and InChIs

SMILES:
c1cn(c(=O)nc1N)[C@H]1CC[C@H](O1)COP(=O)([O-])OP(=O)(O)OP(=O)(O)O.[Na+]
Canonical SMILES:
Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)[O-].[Na+]
InChI:
InChI=1S/C9H16N3O12P3.Na/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16;/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16);/q;+1/p-1/t6-,8+;/m0./s1
InChIKey:
LOOMQRBEBYCFPP-QDOHZIMISA-M

Cite this record

CBID:133541 http://www.chembase.cn/molecule-133541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium {[({[(2S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid
IUPAC Traditional name
sodium ({[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy(hydroxy)phosphoryl)oxyphosphonic acid
Synonyms
ddCTP
2′,3′-Dideoxycytidine 5′-triphosphate sodium salt
2′,3′-Dideoxycytidine 5′-triphosphate sodium salt solution
2′,3′-二脱氧胞苷 5′-三磷酸 钠盐
2′,3′-二脱氧胞苷 5′-三磷酸 钠盐 溶液
CAS Number
132619-66-0
EC Number
231-791-2
MDL Number
MFCD00717536
PubChem SID
24845244
162227818
24894086
PubChem CID
23679072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23679072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0228447  H Acceptors 11 
H Donor LogD (pH = 5.5) -8.831785 
LogD (pH = 7.4) -9.565652  Log P -2.6054146 
Molar Refractivity 83.7372 cm3 Polarizability 34.071552 Å3
Polar Surface Area 230.57 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
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
≥90% (HPLC) expand Show data source
≥98.0% (HPLC) expand Show data source
Concentration
10.0-11.0 (UV) expand Show data source
Grade
for MALDI MS expand Show data source
puriss. p.a. expand Show data source
Packaging
pkg of 1 μmol expand Show data source
Suitability
corresponds for UV test expand Show data source
Impurities
≤1.5% ddNDP (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C9H15N3NaO12P3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D7159 external link
Application
Complexes of ddCTP with DNA polymerase β were studied by x-ray crystallography, with implications for inhibitory activity against HIV reverse transcriptase.1
Biochem/physiol Actions
Inhibitor of DNA polymerase I-catalyzed chain elongation.
Sigma Aldrich - 02241 external link
Biochem/physiol Actions
Inhibitor of DNA polymerase I-catalyzed chain elongation.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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