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129982-32-7 | 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methyl]-, rel-
CAS No: 129982-32-7 Catalog No: AG000TUO MDL No:
Product Description
Catalog Number:
AG000TUO
Chemical Name:
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methyl]-, rel-
CAS Number:
129982-32-7
Molecular Formula:
C13H19N5O2
Molecular Weight:
277.3223
IUPAC Name:
2-amino-9-[[2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
InChI:
InChI=1S/C13H19N5O2/c14-13-16-11-10(12(20)17-13)15-7-18(11)5-8-3-1-2-4-9(8)6-19/h7-9,19H,1-6H2,(H3,14,16,17,20)
InChI Key:
NNUZPTLISFKQLP-UHFFFAOYSA-N
SMILES:
OC[C@H]1CCCC[C@H]1Cn1cnc2c1nc(N)[nH]c2=O
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.154g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
277.328g/mol
Monoisotopic Mass:
277.154g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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