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33430-62-5 molecular structure
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disodium hydrate [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphate

ChemBase ID: 132444
Molecular Formular: C10H15N2Na2O9P
Molecular Mass: 384.187401
Monoisotopic Mass: 384.03105526
SMILES and InChIs

SMILES:
Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])[O-])O.O.[Na+].[Na+]
Canonical SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(C)c(=O)[nH]c1=O.O.[Na+].[Na+]
InChI:
InChI=1S/C10H15N2O8P.2Na.H2O/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);;;1H2/q;2*+1;/p-2/t6-,7+,8+;;;/m0.../s1
InChIKey:
KCOPAVKVHIWPKB-SPSULGLQSA-L

Cite this record

CBID:132444 http://www.chembase.cn/molecule-132444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium hydrate [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphate
IUPAC Traditional name
disodium hydrate thymidine 5'-monophosphate
Synonyms
5′-Thymidylic acid disodium salt
TMP
dTMP
Thymidine 5′-monophosphate disodium salt hydrate
CAS Number
33430-62-5
EC Number
251-518-0
MDL Number
MFCD09039259
Beilstein Number
4086927
PubChem SID
162226721
PubChem CID
57369644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T7004 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2327578  H Acceptors
H Donor LogD (pH = 5.5) -3.682989 
LogD (pH = 7.4) -4.7672625  Log P -1.2426196 
Molar Refractivity 64.0415 cm3 Polarizability 26.3301 Å3
Polar Surface Area 151.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥99% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T7004 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T7004.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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