{[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2S,3R)-2,3,4-trihydroxy-3-methylbutoxyphosphinic acid|4-Diphosphocytidyl-2-C-Methyl-D-Erythrit...

General Information

Structure

Molecular Formula

C₁₄H₂₅N₃O₁₄P₂

Molecular Mass

521.307522

Exact Mass

521.08117576

Charge

InChI

InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11+,12+,14+/m0/s1

InChIKey

YFAUKWZNPVBCFF-GSNOWDBKSA-N

Canonic Smiles

OCC([C@H](CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1ccc(nc1=O)N)O)O)O)(O)C

Isomeric Smiles

CC(O)(CO)[C@@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1ccc(N)nc1=O

Calculated Properties

JChem

Acid pKa

1.8753675

H Acceptors

H Donor

LogD (pH = 5.5)

-9.007833

LogD (pH = 7.4)

-9.380665

Log P

-4.9084563

Molar Refractivity

103.6284

Polarizability

42.189526

Polar Surface Area

271.36

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.31

LOG S

-1.61

Solubility (Water)

1.29e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

{[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2S,3R)-2,3,4-trihydroxy-3-methylbutoxyphosphinic acid

Synonyms

4-Diphosphocytidyl-2-C-Methyl-D-Erythritol

IUPAC name

[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2S,3R)-2,3,4-trihydroxy-3-methylbutoxy]phosphinic acid

Names and Identifiers

Registration numbers

PubChem SID

16096678346508868

PubChem CID

46936756

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available