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108320-91-8 molecular structure
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{[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}phosphonic acid sodium

ChemBase ID: 130965
Molecular Formular: C10H15N2NaO8P
Molecular Mass: 345.198231
Monoisotopic Mass: 345.04637136
SMILES and InChIs

SMILES:
Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)O.[Na]
Canonical SMILES:
OCC1OC(CC1OP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O.[Na]
InChI:
InChI=1S/C10H15N2O8P.Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18;/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);
InChIKey:
JNXCMOLRXHDGBN-UHFFFAOYSA-N

Cite this record

CBID:130965 http://www.chembase.cn/molecule-130965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}phosphonic acid sodium
IUPAC Traditional name
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphonic acid sodium
Synonyms
Thymidine 3′-monophosphate sodium salt
CAS Number
108320-91-8
MDL Number
MFCD00036207
PubChem SID
162225243
24900145
PubChem CID
16220014

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T3512 external link Add to cart Please log in.
Data Source Data ID
PubChem 16220014 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.093422  H Acceptors
H Donor LogD (pH = 5.5) -3.707486 
LogD (pH = 7.4) -4.8867335  Log P -1.2426196 
Molar Refractivity 66.2849 cm3 Polarizability 26.567314 Å3
Polar Surface Area 145.63 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% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T3512 external link
Preparation Note
Enzymatically prepared.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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