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

General Information

Structure

Molecular Formula

C₁₁H₂₀N₅O₁₄P₃

Molecular Mass

539.222883

Exact Mass

539.02196024

Charge

InChI

InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10+/m0/s1

InChIKey

BUJQMJUTTBGELS-FCIPNVEPSA-N

Canonic Smiles

O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(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)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2

Calculated Properties

JChem

Acid pKa

0.8745294

H Acceptors

H Donor

LogD (pH = 5.5)

-9.28106

LogD (pH = 7.4)

-10.745162

Log P

-3.8916247

Molar Refractivity

112.0068

Polarizability

40.90066

Polar Surface Area

283.47

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.74

LOG S

-1.67

Solubility (Water)

1.15e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

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}oxy(hydroxy)phosphoryl)oxyphosphonic acid

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](hydroxy)phosphoryl}oxy)phosphonic acid

Synonyms

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

Names and Identifiers

Registration numbers

PubChem CID

46936652

PubChem SID

46505476160966490

Registration numbers

Properties

No Data Available

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