1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one

C11H15N5O — CID 62023866

IUPAC1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C11H15N5O/c1-11(2,3)7(17)4-16-6-15-8-9(12)13-5-14-10(8)16/h5-6H,4H2,1-3H3,(H2,12,13,14)
InChIKeyLSCCAMKTDZRXFK-UHFFFAOYSA-N
MW233.28 g/mol
LogP1.02
Rot. Bonds2

About 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one

1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one (PubChem CID 62023866) has the molecular formula C11H15N5O and a molecular weight of 233.28 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
PubChem CID62023866
Molecular FormulaC11H15N5O
Molecular Weight233.28 g/mol
Exact Mass233.13
IUPAC Name1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C11H15N5O/c1-11(2,3)7(17)4-16-6-15-8-9(12)13-5-14-10(8)16/h5-6H,4H2,1-3H3,(H2,12,13,14)
InChIKeyLSCCAMKTDZRXFK-UHFFFAOYSA-N
XLogP1.02
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863
2-[[2-(6-aminopurin-9-yl)acetyl]amino]ethylazanium
CID 4184659
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
2-[(6-aminopurin-9-yl)methyl]propane-1,2,3-triol
CID 14283773
9-(4-aminobut-2-enyl)purin-6-amine
CID 73233001
[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 91427047
9-[2-(phosphorosomethoxy)prop-2-enyl]purin-6-amine
CID 166551576
2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium
CID 141232323

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one (CID 62023866) is 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cn1cnc2c(N)ncnc21.
What is the InChIKey of 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one?
The InChIKey is LSCCAMKTDZRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-11(2,3)7(17)4-16-6-15-8-9(12)13-5-14-10(8)16/h5-6H,4H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one?
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one has a molecular weight of 233.28 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 62023866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).