9-[(2S,3aS,4S,6R,6aS)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-1H-purin-6-one|Guanosine-2',3'-Cyclophos...

General Information

Structure

Molecular Formula

C₁₀H₁₂N₅O₆PS

Molecular Mass

361.270941

Exact Mass

361.02459076

Charge

InChI

InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)19-9)20-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5+,6+,9+,22+/m1/s1

InChIKey

QZEROIIFJLCOOE-PDBXSDAOSA-N

Canonic Smiles

OC[C@H]1O[C@@H]([C@@H]2[C@H]1O[P@](=S)(O2)O)n1cnc2c1nc(N)[nH]c2=O

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

2.0437582

H Acceptors

H Donor

LogD (pH = 5.5)

-3.3688257

LogD (pH = 7.4)

-3.4196916

Log P

-1.1989884

Molar Refractivity

79.7059

Polarizability

30.920088

Polar Surface Area

153.45

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.87

LOG S

-2.18

Solubility (Water)

2.38e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

9-[(2S,3aS,4S,6R,6aS)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-1H-purin-6-one

Synonyms

Guanosine-2',3'-Cyclophosphorothioate

IUPAC Traditional name

9-[(2S,3aS,4S,6R,6aS)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]-2-amino-1H-purin-6-one

Names and Identifiers

Registration numbers

PubChem CID

46936594

PubChem SID

46504776160966323

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available