2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one

C11H17N5O3 — CID 136756758

IUPAC2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCCC[C@@H](O)CO)c(=O)[nH]1
InChIInChI=1S/C11H17N5O3/c12-11-14-9-8(10(19)15-11)13-6-16(9)4-2-1-3-7(18)5-17/h6-7,17-18H,1-5H2,(H3,12,14,15,19)/t7-/m1/s1
InChIKeyFKGQYZIZGOWUKG-SSDOTTSWSA-N
MW267.29 g/mol
LogP-0.77
Rot. Bonds6

About 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one

2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one (PubChem CID 136756758) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
PubChem CID136756758
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCCC[C@@H](O)CO)c(=O)[nH]1
InChIInChI=1S/C11H17N5O3/c12-11-14-9-8(10(19)15-11)13-6-16(9)4-2-1-3-7(18)5-17/h6-7,17-18H,1-5H2,(H3,12,14,15,19)/t7-/m1/s1
InChIKeyFKGQYZIZGOWUKG-SSDOTTSWSA-N
XLogP-0.77
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
CID 135422925
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-octyl-1H-purin-6-one
CID 135415590
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one (CID 136756758) is 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one is Nc1nc2c(ncn2CCCC[C@@H](O)CO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one?
The InChIKey is FKGQYZIZGOWUKG-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H17N5O3/c12-11-14-9-8(10(19)15-11)13-6-16(9)4-2-1-3-7(18)5-17/h6-7,17-18H,1-5H2,(H3,12,14,15,19)/t7-/m1/s1.
What are the key properties of 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one?
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one has a molecular weight of 267.29 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one is sourced from PubChem (CID 136756758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).