2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one

C9H16N5O+ — CID 18344518

IUPAC2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one
SMILESCC(C)N1C=[N+](C)C2C(=O)NC(N)=NC21
InChIInChI=1S/C9H15N5O/c1-5(2)14-4-13(3)6-7(14)11-9(10)12-8(6)15/h4-7H,1-3H3,(H2-,10,11,12,15)/p+1
InChIKeyXIOYYZLUAKDWCF-UHFFFAOYSA-O
MW210.26 g/mol
LogP-1.48
Rot. Bonds1

About 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one

2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one (PubChem CID 18344518) has the molecular formula C9H16N5O+ and a molecular weight of 210.26 g/mol. Its IUPAC name is 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one.

Molecular Properties

Compound Name2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one
PubChem CID18344518
Molecular FormulaC9H16N5O+
Molecular Weight210.26 g/mol
Exact Mass210.13
IUPAC Name2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one
SMILESCC(C)N1C=[N+](C)C2C(=O)NC(N)=NC21
InChIInChI=1S/C9H15N5O/c1-5(2)14-4-13(3)6-7(14)11-9(10)12-8(6)15/h4-7H,1-3H3,(H2-,10,11,12,15)/p+1
InChIKeyXIOYYZLUAKDWCF-UHFFFAOYSA-O
XLogP-1.48
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one?
The IUPAC name of 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one (CID 18344518) is 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one.
What is the SMILES notation for 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one?
The canonical SMILES for 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one is CC(C)N1C=[N+](C)C2C(=O)NC(N)=NC21.
What is the InChIKey of 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one?
The InChIKey is XIOYYZLUAKDWCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N5O/c1-5(2)14-4-13(3)6-7(14)11-9(10)12-8(6)15/h4-7H,1-3H3,(H2-,10,11,12,15)/p+1.
What are the key properties of 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one?
2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one has a molecular weight of 210.26 g/mol, XLogP of -1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one is sourced from PubChem (CID 18344518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).