@diguanosine-5'-triphosphate|{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydrox...

General Information

Structure

Molecular Formula

C₂₀H₂₇N₁₀O₁₈P₃

Molecular Mass

788.405863

Exact Mass

788.07176396

Charge

InChI

InChI=1S/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11+,12+,17+,18+/m0/s1

InChIKey

AAXYAFFKOSNMEB-QWYLYUGKSA-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)n2cnc3c2nc(N)[nH]c3=O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O

Isomeric Smiles

Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@H](O)[C@H]2O)c(=O)[nH]1

Calculated Properties

JChem

Acid pKa

0.71577245

H Acceptors

H Donor

LogD (pH = 5.5)

-12.073448

LogD (pH = 7.4)

-12.604077

Log P

-5.606459

Molar Refractivity

158.0819

Polarizability

61.60733

Polar Surface Area

418.8

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.77

LOG S

-2.21

Solubility (Water)

4.84e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@diguanosine-5'-triphosphate

IUPAC name

{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

Synonyms

Diguanosine-5'-Triphosphate

Names and Identifiers

Registration numbers

PubChem CID

46936831

PubChem SID

46507269160967004

Registration numbers

Properties

No Data Available

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