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102783-51-7 molecular structure
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trisodium ({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate

ChemBase ID: 102206
Molecular Formular: C9H13N3Na3O13P3
Molecular Mass: 533.102413
Monoisotopic Mass: 532.93543022
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].Nc1nc(=O)n(cc1)C1CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O1
Canonical SMILES:
OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1ccc(nc1=O)N.[Na+].[Na+].[Na+]
InChI:
InChI=1S/C9H16N3O13P3.3Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;;/q;3*+1/p-3
InChIKey:
WBIPTAOOMJEGQO-UHFFFAOYSA-K

Cite this record

CBID:102206 http://www.chembase.cn/molecule-102206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium ({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate
IUPAC Traditional name
tripotassium {[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy(hydrogen phosphonatooxy)phosphinate
Synonyms
dCTP
2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE TRISODIUM SALT
CAS Number
102783-51-7
PubChem SID
162088386
PubChem CID
44134663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100558 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.87960696  H Acceptors 12 
H Donor LogD (pH = 5.5) -9.555618 
LogD (pH = 7.4) -10.284463  Log P -3.6348026 
Molar Refractivity 82.2877 cm3 Polarizability 34.57329 Å3
Polar Surface Area 256.46 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
≥98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100558 external link
Trisodium Salt
White amorphous powder
Purity: 98+% by U.V.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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