[({[(3aS,4R,6S,6aS)-6-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid...

General Information

Structure

Molecular Formula

C₁₀H₁₄N₅O₁₃P₃

Molecular Mass

505.165143

Exact Mass

504.98009542

Charge

InChI

InChI=1S/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5+,6+,9+/m1/s1

InChIKey

NGYWTCOGOZELRS-KHLHZJAASA-N

Canonic Smiles

Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1O[C@@H]([C@H]2[C@@H]1O[P@@](=O)(O2)O)CO[P@](=O)(OP(=O)(O)O)O

Isomeric Smiles

Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H]3O[P@@](=O)(O)O[C@H]23)c(=O)[nH]1

Calculated Properties

JChem

Acid pKa

1.6698321

H Acceptors

H Donor

LogD (pH = 5.5)

-9.22905

LogD (pH = 7.4)

-9.899163

Log P

-2.6986954

Molar Refractivity

93.4608

Polarizability

37.185936

Polar Surface Area

263.58

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.68

LOG S

-1.87

Solubility (Water)

6.76e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

[({[(3aS,4R,6S,6aS)-6-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

IUPAC Traditional name

{[(3aS,4R,6S,6aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

Synonyms

Guanosine 5'-Diphosphate 2':3'-Cyclic Monophosphate

Names and Identifiers

Registration numbers

PubChem CID

46936505

PubChem SID

16096599946508518

Registration numbers

Properties

No Data Available

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