[({[(3aR,4S,6R,6aS)-6-(6-amino-9H-purin-9-yl)-2,2-dioxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid|{[(3aR,4S,6R,6aS)-6-(6-aminopurin-9-yl...

General Information

Structure

Molecular Formula

C₁₀H₁₃N₅O₁₂P₂V

Molecular Mass

508.125542

Exact Mass

507.94755364

Charge

InChI

InChI=1S/C10H13N5O10P2.2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/q-2;;;+2/t4-,6+,7-,10+;;;/m0.../s1

InChIKey

WUULDHXBMSNFAO-YVAIFPRKSA-N

Canonic Smiles

Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@@H]2[C@@H]1O[V](=O)(=O)O2)CO[P@](=O)(OP(=O)(O)O)O

Isomeric Smiles

Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H]2O[V](=O)(=O)O[C@H]12

Calculated Properties

JChem

Acid pKa

1.7088444

H Acceptors

H Donor

LogD (pH = 5.5)

-6.471867

LogD (pH = 7.4)

-6.9493628

Log P

-4.988361

Molar Refractivity

85.3984

Polarizability

37.646786

Polar Surface Area

244.74

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.82

LOG S

-2.24

Solubility (Water)

2.91e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

{[(3aR,4S,6R,6aS)-6-(6-aminopurin-9-yl)-2,2-dioxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

Synonyms

Adenosine-5'-Diphosphate-2',3'-Vanadate

IUPAC name

[({[(3aR,4S,6R,6aS)-6-(6-amino-9H-purin-9-yl)-2,2-dioxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Names and Identifiers

Registration numbers

PubChem SID

46506868160965838

PubChem CID

46936447

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available