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263016-95-1 molecular structure
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{[(2S,3R)-4-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,3-dihydroxy-2-methylbutan-2-yl]oxy}phosphonic acid

ChemBase ID: 125430
Molecular Formular: C14H26N3O17P3
Molecular Mass: 601.287423
Monoisotopic Mass: 601.04750628
SMILES and InChIs

SMILES:
C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1ccc(nc1=O)N)O)O)O)OP(=O)(O)O
Canonical SMILES:
OC[C@@]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O)(OP(=O)(O)O)C
InChI:
InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1
InChIKey:
HTJXTKBIUVFUAR-XHIBXCGHSA-N

Cite this record

CBID:125430 http://www.chembase.cn/molecule-125430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2S,3R)-4-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,3-dihydroxy-2-methylbutan-2-yl]oxy}phosphonic acid
IUPAC Traditional name
[(2S,3R)-4-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,3-dihydroxy-2-methylbutan-2-yl]oxyphosphonic acid
Synonyms
4-Diphosphocytidyl-2-C-methyl-D-erythritol 2-phosphate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0739928  H Acceptors 15 
H Donor LogD (pH = 5.5) -11.57388 
LogD (pH = 7.4) -13.099597  Log P -4.7586823 
Molar Refractivity 114.5013 cm3 Polarizability 46.820854 Å3
Polar Surface Area 317.89 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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