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

General Information

Structure

Molecular Formula

C₁₁H₁₈N₅O₁₃P₃

Molecular Mass

521.207603

Exact Mass

521.01139555

Charge

InChI

InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1

InChIKey

PHBDHXOBFUBCJD-FCIPNVEPSA-N

Canonic Smiles

O[C@H]1[C@H](CO[P@@](=O)(O[P@@](=O)(CP(=O)(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)O[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1

Calculated Properties

JChem

Acid pKa

1.6460788

H Acceptors

H Donor

LogD (pH = 5.5)

-11.05267

LogD (pH = 7.4)

-11.520986

Log P

-4.5320835

Molar Refractivity

99.5935

Polarizability

39.50041

Polar Surface Area

285.58

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.04

LOG S

-1.77

Solubility (Water)

8.94e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

({[({[(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}methyl)phosphonic acid

Synonyms

Phosphomethylphosphonic Acid-Guanylate Ester

Names and Identifiers

Registration numbers

PubChem CID

46936771

PubChem SID

46508766160966818

Registration numbers

Properties

No Data Available

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