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36051-68-0 molecular structure
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disodium dihydrate {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate

ChemBase ID: 103156
Molecular Formular: C9H18N3Na2O16P3
Molecular Mass: 563.150543
Monoisotopic Mass: 562.96952996
SMILES and InChIs

SMILES:
O.O.[Na+].[Na+].Nc1nc(=O)n(cc1)C1OC(COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])C(O)C1O
Canonical SMILES:
OC1C(COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)OC(C1O)n1ccc(nc1=O)N.O.O.[Na+].[Na+]
InChI:
InChI=1S/C9H16N3O14P3.2Na.2H2O/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;;2*1H2/q;2*+1;;/p-2
InChIKey:
KNSYTSUGTLJHPS-UHFFFAOYSA-L

Cite this record

CBID:103156 http://www.chembase.cn/molecule-103156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium dihydrate {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
IUPAC Traditional name
dipotassium dihydrate [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
Synonyms
CTP
CYTIDINE-5'-TRIPHOSPHATE DISODIUM SALT DIHYDRATE
CAS Number
36051-68-0
EC Number
252-849-3
PubChem SID
162090347
PubChem CID
44134649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02150765 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.85589504  H Acceptors 13 
H Donor LogD (pH = 5.5) -10.4569 
LogD (pH = 7.4) -11.185112  Log P -4.3161836 
Molar Refractivity 84.9201 cm3 Polarizability 35.437332 Å3
Polar Surface Area 273.86 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
99-100% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02150765 external link
Disodium Salt
Dihydrate
White crystalline powder
Purity: 99-100%
Prepared from yeast by enzymatic phosphorylation of CMP.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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