1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-3H-purin-6-one

2.1.2 InChI

InChI=1S/C26H27N5O3/c1-17-20(15-33-13-18-8-4-2-5-9-18)22(34-14-19-10-6-3-7-11-19)12-21(17)31-16-28-23-24(31)29-26(27)30-25(23)32/h2-11,16,20-22H,1,12-15H2,(H3,27,29,30,32)/t20-,21-,22-/m0/s1

2.1.3 InChI Key

KROVOOOAPHSWCR-FKBYEOEOSA-N

2.1.4 Canonical SMILES

C=C1C(CC(C1COCC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=NC5=C4NC(=NC5=O)N

2.1.5 Isomeric SMILES

C=C1[C@H](C[C@@H]([C@H]1COCC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=NC5=C4NC(=NC5=O)N

2.2 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₇N₅O₃
Molecular Weight	457.5 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	457.21138974 g/mol
Monoisotopic Mass	457.21138974 g/mol
Topological Polar Surface Area	104 A^2
Heavy Atom Count	34
Formal Charge	0
Complexity	762
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

2-Amino-1,9-Dihydro-9-((1S,3R,4S)-4-(Benzyloxy)-3-(Benzyloxymethyl)-2-Methylene Cyclopentyl)-6H-Purine-6-One

2-Amino-1,9-Dihydro-9-((1S,3R,4S)-4-(Benzyloxy)-3-(Benzyloxymethyl)-2-Methylene Cyclopentyl)-6H-Purine-6-One

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