1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid

2.1.2 InChI

InChI=1S/C9H14N5O4P.C8H12N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/t6-;/m1./s1

2.1.3 InChI Key

AQZIPWNQCGTDIV-FYZOBXCZSA-N

2.1.4 Canonical SMILES

CC(CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O.C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N

2.1.5 Isomeric SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O.C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl5170507

2. 9-(2-phosphonylmethoxyethyl)adenine & 9-(2-phosphonylmethoxypropyl)adenine

3. 2-(6-aminopurin-9-yl)ethoxymethylphosphonic Acid; [(1r)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic Acid

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₆N₁₀O₈P₂
Molecular Weight	560.4 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	10
Exact Mass	560.14103182 g/mol
Monoisotopic Mass	560.14103182 g/mol
Topological Polar Surface Area	273 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	680
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Adefovir & Pmpa

Adefovir & Pmpa

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