CAS 202138-50-9|2-({[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl)-5-isopropyl-5-methyl-1,3,2$l^{5}-dioxaphosphepan-2-one; bis(carbonic acid); fumaric acid|(2E)-but-2-enedioic acid; 2-({[(2R)-1-...

General Information

Structure

Molecular Formula

C₂₃H₃₆N₅O₁₄P

Molecular Mass

637.530801

Exact Mass

637.19963749

Charge

InChI

InChI=1S/C17H28N5O4P.C4H4O4.2CH2O3/c1-12(2)17(4)5-6-25-27(23,26-8-17)11-24-13(3)7-22-10-21-14-15(18)19-9-20-16(14)22;5-3(6)1-2-4(7)8;2*2-1(3)4/h9-10,12-13H,5-8,11H2,1-4H3,(H2,18,19,20);1-2H,(H,5,6)(H,7,8);2*(H2,2,3,4)/b;2-1+;;/t13-,17?,27?;;;/m1.../s1

InChIKey

WPIDCVJSAMWXHR-KPJQVXLKSA-N

Canonic Smiles

C[C@H](Cn1cnc2c1ncnc2N)OCP1(=O)OCCC(CO1)(C)C(C)C.OC(=O)/C=C/C(=O)O.OC(=O)O.OC(=O)O

Isomeric Smiles

C(=O)(O)O.C(=O)(O)O.C(=O)(/C=C/C(=O)O)O.C1(CCOP(=O)(CO[C@@H](Cn2cnc3c2ncnc3N)C)OC1)(C)C(C)C

Calculated Properties

JChem

Acid pKa

18.587572

H Acceptors

H Donor

LogD (pH = 5.5)

1.684369

LogD (pH = 7.4)

1.8861072

Log P

1.8894616

Molar Refractivity

102.0599

Polarizability

40.065372

Polar Surface Area

114.38

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-({[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl)-5-isopropyl-5-methyl-1,3,2$l^{5}-dioxaphosphepan-2-one; bis(carbonic acid); fumaric acid

IUPAC name

(2E)-but-2-enedioic acid; 2-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)-5-methyl-5-(propan-2-yl)-1,3,2$l^{5}-dioxaphosphepan-2-one; bis(carbonic acid)

Synonyms

Tenofovir disoproxil fumarate

Names and Identifiers

Registration numbers

CAS Number

202138-50-9

PubChem SID

162036062

PubChem CID

56965753

Registration numbers

Properties