2-amino-9-octyl-1H-purin-6-one

C13H21N5O — CID 135415590

IUPAC2-amino-9-octyl-1H-purin-6-one
SMILESCCCCCCCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H21N5O/c1-2-3-4-5-6-7-8-18-9-15-10-11(18)16-13(14)17-12(10)19/h9H,2-8H2,1H3,(H3,14,16,17,19)
InChIKeySUYNQYKGZRQODH-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.06
Rot. Bonds7

About 2-amino-9-octyl-1H-purin-6-one

2-amino-9-octyl-1H-purin-6-one (PubChem CID 135415590) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-9-octyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-octyl-1H-purin-6-one
PubChem CID135415590
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-amino-9-octyl-1H-purin-6-one
SMILESCCCCCCCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H21N5O/c1-2-3-4-5-6-7-8-18-9-15-10-11(18)16-13(14)17-12(10)19/h9H,2-8H2,1H3,(H3,14,16,17,19)
InChIKeySUYNQYKGZRQODH-UHFFFAOYSA-N
XLogP2.06
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one
CID 136682583
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one
CID 135432866
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-tetradecan-7-yl-1H-purin-6-one
CID 137034322
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-octyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-octyl-1H-purin-6-one (CID 135415590) is 2-amino-9-octyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-octyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-octyl-1H-purin-6-one is CCCCCCCCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-octyl-1H-purin-6-one?
The InChIKey is SUYNQYKGZRQODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-2-3-4-5-6-7-8-18-9-15-10-11(18)16-13(14)17-12(10)19/h9H,2-8H2,1H3,(H3,14,16,17,19).
What are the key properties of 2-amino-9-octyl-1H-purin-6-one?
2-amino-9-octyl-1H-purin-6-one has a molecular weight of 263.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-octyl-1H-purin-6-one is sourced from PubChem (CID 135415590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).