[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid|@ad...

General Information

Structure

Molecular Formula

C₁₀H₁₈N₅O₁₉P₅

Molecular Mass

667.140825

Exact Mass

666.92840653

Charge

InChI

InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

WYJWVZZCMBUPSP-KQYNXXCUSA-N

Canonic Smiles

O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)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)O[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1

Calculated Properties

JChem

Acid pKa

0.38412148

H Acceptors

H Donor

LogD (pH = 5.5)

-15.285115

LogD (pH = 7.4)

-16.07425

Log P

-8.198481

Molar Refractivity

117.5601

Polarizability

48.27932

Polar Surface Area

372.19

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

0.44

LOG S

-2.08

Solubility (Water)

5.58e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

@adenosine-5'-pentaphosphate

Synonyms

Adenosine-5'-Pentaphosphate

Names and Identifiers

Registration numbers

PubChem SID

46506020160965909

PubChem CID

193491

Registration numbers

Properties