CAS 2564-35-4|2'-Deoxyguanosine-5'-Triphosphate|({[({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic a...

General Information

Structure

Molecular Formula

C₁₀H₁₆N₅O₁₃P₃

Molecular Mass

507.181023

Exact Mass

506.99574549

Charge

InChI

InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6-/m1/s1

InChIKey

HAAZLUGHYHWQIW-NGJCXOISSA-N

Canonic Smiles

O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1cnc2c1nc(N)[nH]c2=O

Isomeric Smiles

Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1

Calculated Properties

JChem

Acid pKa

0.7995678

H Acceptors

H Donor

LogD (pH = 5.5)

-9.439626

LogD (pH = 7.4)

-10.193453

Log P

-2.7540154

Molar Refractivity

95.7291

Polarizability

37.791412

Polar Surface Area

274.58

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.61

LOG S

-1.96

Solubility (Water)

5.59e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

2'-Deoxyguanosine-5'-Triphosphate

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem SID

16096539346506790

PubChem CID

13602803

CAS Number

2564-35-4

Registration numbers

Properties