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76567-90-3 molecular structure
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sodium 6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate

ChemBase ID: 132662
Molecular Formular: C10H12N2NaO7P
Molecular Mass: 326.175011
Monoisotopic Mass: 326.02798165
SMILES and InChIs

SMILES:
Cc1cn(c(=O)[nH]c1=O)C1CC2C(O1)COP(=O)(O2)[O-].[Na+]
Canonical SMILES:
O=c1[nH]c(=O)n(cc1C)C1OC2C(C1)OP(=O)(OC2)[O-].[Na+]
InChI:
InChI=1S/C10H13N2O7P.Na/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6;/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14);/q;+1/p-1
InChIKey:
ICCXAEUSFHFYLK-UHFFFAOYSA-M

Cite this record

CBID:132662 http://www.chembase.cn/molecule-132662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate
IUPAC Traditional name
sodium 6-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2-oxo-tetrahydro-4H-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate
Synonyms
Thymidine 3′:5′-cyclic monophosphate sodium salt
CAS Number
76567-90-3
MDL Number
MFCD00057138
PubChem SID
162226939
24900402
PubChem CID
23669561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 23669561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 61.3842 cm3 Polarizability 25.267416 Å3
Polar Surface Area 117.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 1.8574617 
H Acceptors H Donor
LogD (pH = 5.5) -2.6996787  LogD (pH = 7.4) -2.7233658 
Log P -0.34608182 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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