(4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}butoxy)phosphonic acid|4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}...

General Information

Structure

Molecular Formula

C₁₄H₂₃N₄O₁₁P

Molecular Mass

454.326381

Exact Mass

454.11009421

Charge

InChI

InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1

InChIKey

VBXZSBKAJFXURR-QXFUBDJGSA-N

Canonic Smiles

OC[C@H]([C@@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCCOP(=O)(O)O)O)O)O

Isomeric Smiles

OC[C@@H](O)[C@H](O)[C@@H](O)Cn1c(=O)n(CCCCOP(=O)(O)O)c2c1[nH]c(=O)[nH]c2=O

Calculated Properties

JChem

Acid pKa

1.8051773

H Acceptors

H Donor

LogD (pH = 5.5)

-6.2912626

LogD (pH = 7.4)

-7.0327253

Log P

-3.9142933

Molar Refractivity

106.277

Polarizability

37.66832

Polar Surface Area

229.43

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.38

LOG S

-2.13

Solubility (Water)

3.41e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

4-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate4-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate

IUPAC Traditional name

4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}butoxyphosphonic acid

IUPAC name

(4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}butoxy)phosphonic acid

Names and Identifiers

Registration numbers

PubChem CID

657028

PubChem SID

1609653504650663546506696

Registration numbers

Properties