CAS 102783-44-8|Diguanosine triphosphate|G(5′)P3(5′]G|ammonium [5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(...

General Information

Structure

Molecular Formula

C₂₀H₃₁N₁₁O₁₈P₃+

Molecular Mass

806.444323

Exact Mass

806.1061381

Charge

InChI

InChI=1S/C20H27N10O18P3.H3N/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);1H3/p+1

InChIKey

ILRVEOIQOSPXRA-UHFFFAOYSA-O

Canonic Smiles

OC1C(COP(=O)(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2cnc3c2[nH]c(N)nc3=O)O)O)O)OC(C1O)n1cnc2c1[nH]c(N)nc2=O.[NH4+]

Isomeric Smiles

c1nc2c(n1C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc3c1[nH]c(nc3=O)N)O)O)O)O)[nH]c(nc2=O)N.[NH4+]

Calculated Properties

JChem

Acid pKa

0.9007878

H Acceptors

H Donor

LogD (pH = 5.5)

-11.073415

LogD (pH = 7.4)

-11.758933

Log P

-4.44784

Molar Refractivity

157.2151

Polarizability

61.961452

Polar Surface Area

418.8

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Diguanosine triphosphateG(5′)P3(5′]GP1,P3-Di(guanosine-5′) triphosphate ammonium salt

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Registration numbers

Properties