Adenosine-5-Diphosphoribose|adenosine-5-diphosphoribose|ADPR|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy...

General Information

Structure

Molecular Formula

C₁₅H₂₃N₅O₁₄P₂

Molecular Mass

559.315742

Exact Mass

559.0716737

Charge

InChI

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

InChIKey

SRNWOUGRCWSEMX-ZQSHOCFMSA-N

Canonic Smiles

O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

Isomeric Smiles

Nc1c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2ncn1

Calculated Properties

JChem

Acid pKa

1.7855422

H Acceptors

H Donor

LogD (pH = 5.5)

-8.472119

LogD (pH = 7.4)

-8.788511

Log P

-6.6829395

Molar Refractivity

111.1233

Polarizability

45.306454

Polar Surface Area

291.52

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.8

LOG S

-2.19

Solubility (Water)

3.61e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Adenosine-5-DiphosphoriboseADPR

IUPAC Traditional name

adenosine-5-diphosphoribose

IUPAC name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid

Names and Identifiers

Registration numbers

PubChem SID

46508870160965279

PubChem CID

447048

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available