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54394-90-0 molecular structure
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disodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate

ChemBase ID: 102193
Molecular Formular: C9H13N3Na2O11P2
Molecular Mass: 447.140082
Monoisotopic Mass: 446.98207007
SMILES and InChIs

SMILES:
[Na+].[Na+].Nc1nc(=O)n(cc1)C1OC(COP(=O)([O-])OP(=O)(O)[O-])C(O)C1O
Canonical SMILES:
OC1C(COP(=O)(OP(=O)(O)[O-])[O-])OC(C1O)n1ccc(nc1=O)N.[Na+].[Na+]
InChI:
InChI=1S/C9H15N3O11P2.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2
InChIKey:
ZGDYAAWYYNVXEB-UHFFFAOYSA-L

Cite this record

CBID:102193 http://www.chembase.cn/molecule-102193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate
IUPAC Traditional name
dipotassium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphonatooxyphosphonate
Synonyms
CYTIDINE-5'-DIPHOSPHATE DISODIUM SALT HYDRATE
CAS Number
54394-90-0
PubChem SID
162088639
PubChem CID
20357697

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100529 external link Add to cart Please log in.
Data Source Data ID
PubChem 20357697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1303725  H Acceptors 11 
H Donor LogD (pH = 5.5) -7.7573943 
LogD (pH = 7.4) -8.386943  Log P -3.6281192 
Molar Refractivity 74.0472 cm3 Polarizability 30.625278 Å3
Polar Surface Area 227.33 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100529 external link
Disodium Salt
Hemihydrate
Crystalline
Note: Our product is the disodium salt. Some dealers fail to properly identify their product by calling it merely "sodium salt". That may be the mono-, di-, or trisodium salts or any mixture of these products. This ambiguity may reflect a lower quality, uncharacterized product.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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