CAS 112898-14-3|({[({[5-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}carbonyl)-2-benzoylphenyl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}ox...

General Information

Structure

Molecular Formula

C₃₁H₄₁N₆O₁₇P₃

Molecular Mass

862.608523

Exact Mass

862.17410377

Charge

InChI

InChI=1S/C25H26N5O17P3.C6H15N/c26-25-28-21-17(22(34)29-25)27-11-30(21)23-20(33)19(32)16(45-23)10-43-24(35)13-6-7-15(18(31)12-4-2-1-3-5-12)14(8-13)9-44-49(39,40)47-50(41,42)46-48(36,37)38;1-4-7(5-2)6-3/h1-8,11,16,19-20,23,32-33H,9-10H2,(H,39,40)(H,41,42)(H2,36,37,38)(H3,26,28,29,34);4-6H2,1-3H3/t16-,19-,20-,23-;/m1./s1

InChIKey

CNSQGQVWUOCIHW-WBLDMZOZSA-N

Canonic Smiles

O[C@@H]1[C@@H](COC(=O)c2ccc(c(c2)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)C(=O)c2ccccc2)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O.CCN(CC)CC

Isomeric Smiles

CCN(CC)CC.c1ccc(cc1)C(=O)c1ccc(cc1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1nc([nH]c2=O)N)O)O

Calculated Properties

JChem

Acid pKa

0.82094854

H Acceptors

H Donor

LogD (pH = 5.5)

-7.137069

LogD (pH = 7.4)

-7.896676

Log P

-0.43142393

Molar Refractivity

164.4532

Polarizability

63.707836

Polar Surface Area

338.18

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

({[({[5-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}carbonyl)-2-benzoylphenyl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; triethylamine

IUPAC Traditional name

({[5-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}carbonyl)-2-benzoylphenyl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid; triethylamine

Synonyms

Benzoylbenzoyl-GTP2′-3′-O-(4-Benzoylbenzoyl)guanosine 5′-triphosphate triethylammonium salt

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number