CAS 634-01-5|(3aS,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-2-one; 1,3-dicyclohexylguanidine|Adenosine-2',3'-cyclic ...

General Information

Structure

Molecular Formula

C₂₃H₃₇N₈O₆P

Molecular Mass

552.563641

Exact Mass

552.25736757

Charge

InChI

InChI=1S/C13H25N3.C10H12N5O6P/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h11-12H,1-10H2,(H3,14,15,16);2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t;4-,6-,7-,10+/m.0/s1

InChIKey

CTLBGMGKAXRJFE-CPGLXCLJSA-N

Canonic Smiles

N=C(NC1CCCCC1)NC1CCCCC1.OC[C@@H]1O[C@H]([C@@H]2[C@H]1OP(=O)(O2)O)n1cnc2c1ncnc2N

Isomeric Smiles

O1[C@@H]2[C@@H]([C@H](n3c4ncnc(c4nc3)N)O[C@H]2CO)OP1(=O)O.N(C1CCCCC1)C(=N)NC1CCCCC1

Calculated Properties

JChem

Acid pKa

1.7148625

H Acceptors

H Donor

LogD (pH = 5.5)

-3.7343473

LogD (pH = 7.4)

-3.6950705

Log P

-3.829829

Molar Refractivity

70.2895

Polarizability

27.912537

Polar Surface Area

154.84

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

Adenosine-2',3'-cyclic phosphate, dicyclohexyl guanidinium salt

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties