[(2R,3S)-4-[({[(2S,3R,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|{[(2R...

General Information

Structure

Molecular Formula

C₁₄H₂₆N₃O₁₇P₃

Molecular Mass

601.287423

Exact Mass

601.04750628

Charge

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+/m0/s1

InChIKey

HTJXTKBIUVFUAR-GSNOWDBKSA-N

Canonic Smiles

OC[C@]([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)(OP(=O)(O)O)C

Isomeric Smiles

C[C@](CO)(OP(=O)(O)O)[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

1.2245817

H Acceptors

H Donor

LogD (pH = 5.5)

-11.585956

LogD (pH = 7.4)

-13.099933

Log P

-5.2437644

Molar Refractivity

114.5013

Polarizability

46.820854

Polar Surface Area

317.89

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.88

LOG S

-1.6

Solubility (Water)

1.51e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[(2R,3S)-4-[({[(2S,3R,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

IUPAC name

{[(2R,3S)-4-({[({[(2S,3R,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

Synonyms

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

Names and Identifiers

Registration numbers

PubChem SID

16096508646506614

PubChem CID

46936241

Registration numbers

Properties

No Data Available

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