3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one

C13H17N5O — CID 10491516

IUPAC3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one
SMILESCC(=O)C(CC=C(C)C)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H17N5O/c1-8(2)4-5-10(9(3)19)18-7-17-11-12(14)15-6-16-13(11)18/h4,6-7,10H,5H2,1-3H3,(H2,14,15,16)
InChIKeyUDEDSQFEGPJULU-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.89
Rot. Bonds4

About 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one

3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one (PubChem CID 10491516) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one
PubChem CID10491516
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one
SMILESCC(=O)C(CC=C(C)C)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H17N5O/c1-8(2)4-5-10(9(3)19)18-7-17-11-12(14)15-6-16-13(11)18/h4,6-7,10H,5H2,1-3H3,(H2,14,15,16)
InChIKeyUDEDSQFEGPJULU-UHFFFAOYSA-N
XLogP1.89
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate
CID 53428116
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
1-(6-aminopurin-9-yl)ethanone
CID 56662952
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
(6-aminopurin-9-yl) acetate
CID 57119110
9-(1-aminopentyl)purin-6-amine
CID 174938588
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one?
The IUPAC name of 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one (CID 10491516) is 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one.
What is the SMILES notation for 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one?
The canonical SMILES for 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one is CC(=O)C(CC=C(C)C)n1cnc2c(N)ncnc21.
What is the InChIKey of 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one?
The InChIKey is UDEDSQFEGPJULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8(2)4-5-10(9(3)19)18-7-17-11-12(14)15-6-16-13(11)18/h4,6-7,10H,5H2,1-3H3,(H2,14,15,16).
What are the key properties of 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one?
3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one has a molecular weight of 259.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one is sourced from PubChem (CID 10491516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).