[({[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid|{[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-d...

General Information

Structure

Molecular Formula

C₁₁H₁₉N₅O₁₁P₂

Molecular Mass

459.242982

Exact Mass

459.05562971

Charge

InChI

InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10+/m0/s1

InChIKey

QQODJOAVWUWVHJ-FCIPNVEPSA-N

Canonic Smiles

O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)N1CN(c2c1nc(N)[nH]c2=O)C

Isomeric Smiles

CN1CN([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2

Calculated Properties

JChem

Acid pKa

1.7465607

H Acceptors

H Donor

LogD (pH = 5.5)

-6.58922

LogD (pH = 7.4)

-7.946994

Log P

-3.529138

Molar Refractivity

101.1339

Polarizability

36.10003

Polar Surface Area

236.94

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.74

LOG S

-1.76

Solubility (Water)

7.91e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

[({[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

IUPAC Traditional name

{[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

Synonyms

7n-Methyl-8-Hydroguanosine-5'-Diphosphate

Names and Identifiers

Registration numbers

PubChem SID

46506566160965183

PubChem CID

46936268

Registration numbers

Properties