2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one

C9H15N5O — CID 130441475

IUPAC2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one
SMILESCC(C)(C)N1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C9H15N5O/c1-9(2,3)14-4-11-5-6(14)12-8(10)13-7(5)15/h4-6H,1-3H3,(H3,10,12,13,15)
InChIKeyZJXNHSVVDYAVQS-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.73
Rot. Bonds

About 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one

2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one (PubChem CID 130441475) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one
PubChem CID130441475
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one
SMILESCC(C)(C)N1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C9H15N5O/c1-9(2,3)14-4-11-5-6(14)12-8(10)13-7(5)15/h4-6H,1-3H3,(H3,10,12,13,15)
InChIKeyZJXNHSVVDYAVQS-UHFFFAOYSA-N
XLogP-0.73
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one (CID 130441475) is 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one is CC(C)(C)N1C=NC2C(=O)NC(N)=NC21.
What is the InChIKey of 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one?
The InChIKey is ZJXNHSVVDYAVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c1-9(2,3)14-4-11-5-6(14)12-8(10)13-7(5)15/h4-6H,1-3H3,(H3,10,12,13,15).
What are the key properties of 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one?
2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one has a molecular weight of 209.25 g/mol, XLogP of -0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 130441475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).