2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one

C12H17N5O2 — CID 135439454

IUPAC2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2CCCCC[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H17N5O2/c13-12-15-10-9(11(19)16-12)14-6-17(10)7-4-2-1-3-5-8(7)18/h6-8,18H,1-5H2,(H3,13,15,16,19)/t7-,8-/m1/s1
InChIKeyIHWQEXLPKCVXEM-HTQZYQBOSA-N
MW263.30 g/mol
LogP0.57
Rot. Bonds1

About 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one

2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one (PubChem CID 135439454) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
PubChem CID135439454
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2CCCCC[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H17N5O2/c13-12-15-10-9(11(19)16-12)14-6-17(10)7-4-2-1-3-5-8(7)18/h6-8,18H,1-5H2,(H3,13,15,16,19)/t7-,8-/m1/s1
InChIKeyIHWQEXLPKCVXEM-HTQZYQBOSA-N
XLogP0.57
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one
CID 136682612
2-amino-9-[(1S,2S,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135845086
2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135966920
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
2-amino-9-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1H-purin-6-one
CID 135610882
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135456714
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211
[2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium
CID 137160075
2-amino-9-[(2R,4S)-5-(fluoromethylidene)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 173342200

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one (CID 135439454) is 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2CCCCC[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one?
The InChIKey is IHWQEXLPKCVXEM-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H17N5O2/c13-12-15-10-9(11(19)16-12)14-6-17(10)7-4-2-1-3-5-8(7)18/h6-8,18H,1-5H2,(H3,13,15,16,19)/t7-,8-/m1/s1.
What are the key properties of 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one?
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one has a molecular weight of 263.30 g/mol, XLogP of 0.57, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one is sourced from PubChem (CID 135439454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).