Adefovir Diphosphate

Synopsis, Chemistry

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Also known as: Pmeapp, Adefovir diphosphate, 129532-77-0, Pmea-dp, 9-(meoet)-a-tp, 9-(2-(phosphonomethoxy)ethyl)adenine diphosphate

Molecular Formula

C₈H₁₄N₅O₁₀P₃

Molecular Weight

433.15 g/mol

InChI Key

MELHEUHXJKQZNC-UHFFFAOYSA-N

1 2D Structure

Adefovir Diphosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(6-aminopurin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

2.1.2 InChI

InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)

2.1.3 InChI Key

MELHEUHXJKQZNC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 9-(2-(phosphonomethoxy)ethyl)adenine Diphosphate

2. Pmeapp

2.2.2 Depositor-Supplied Synonyms

1. Pmeapp

2. Adefovir Diphosphate

3. 129532-77-0

4. Pmea-dp

5. 9-(meoet)-a-tp

6. 9-(2-(phosphonomethoxy)ethyl)adenine Diphosphate

7. 2-(6-aminopurin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic Acid

8. N-(2-diphosphorylphosphonylmethoxyethyl)-adenine

9. Diphosphoric Acid, Monoanhydride With ((2-(6-amino-9h-purin-9-yl)ethoxy)methyl)phosphonic Acid

10. Diphosphoric Acid, Monoanhydride With [[2-(6-amino-9h-purin-9-yl)ethoxy]methyl]phosphonic Acid

11. Pmea-pp

12. 1pk0

13. 9-(2-phosphonylmethoxyethyl)adenine Diphosphate

14. Chembl1162433

15. Schembl13394184

16. Dtxsid60156198

17. Bdbm50479983

18. Q27459979

19. [2-(6-amino-9h-purine-9-yl)ethoxy]methylphosphonyldiphosphate

20. 2-(6-aminopurin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic Acid

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄N₅O₁₀P₃
Molecular Weight	433.15 g/mol
XLogP3	-4.2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	9
Exact Mass	432.99535265 g/mol
Monoisotopic Mass	432.99535265 g/mol
Topological Polar Surface Area	229 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	632
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1