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

General Information

Structure

Molecular Formula

C₂₀H₂₇N₁₀O₁₆P₃

Molecular Mass

756.407063

Exact Mass

756.08193472

Charge

InChI

InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13+,14+,19+,20+/m0/s1

InChIKey

QCICUPZZLIQAPA-APSSSFQSSA-N

Canonic Smiles

O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

Isomeric Smiles

Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

0.8688012

H Acceptors

H Donor

LogD (pH = 5.5)

-11.004597

LogD (pH = 7.4)

-11.374813

Log P

-9.071529

Molar Refractivity

155.2309

Polarizability

61.90963

Polar Surface Area

387.44

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.26

LOG S

-2.24

Solubility (Water)

4.39e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

Bis(Adenosine)-5'-Triphosphate

IUPAC Traditional name

@bis(adenosine)-5'-triphosphate

Names and Identifiers

Registration numbers

PubChem CID

46936191

PubChem SID

16096492346509170

Registration numbers

Properties