6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one

C7H12N5O+ — CID 10536766

IUPAC6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one
SMILESCN1C[NH+]=C(N)c2[nH]c(=O)n(C)c21
InChIInChI=1S/C7H11N5O/c1-11-3-9-5(8)4-6(11)12(2)7(13)10-4/h3H2,1-2H3,(H2,8,9)(H,10,13)/p+1
InChIKeyOJKOIVFQMNTAGV-UHFFFAOYSA-O
MW182.21 g/mol
LogP-3.09
Rot. Bonds

About 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one

6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one (PubChem CID 10536766) has the molecular formula C7H12N5O+ and a molecular weight of 182.21 g/mol. Its IUPAC name is 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one.

Molecular Properties

Compound Name6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one
PubChem CID10536766
Molecular FormulaC7H12N5O+
Molecular Weight182.21 g/mol
Exact Mass182.10
IUPAC Name6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one
SMILESCN1C[NH+]=C(N)c2[nH]c(=O)n(C)c21
InChIInChI=1S/C7H11N5O/c1-11-3-9-5(8)4-6(11)12(2)7(13)10-4/h3H2,1-2H3,(H2,8,9)(H,10,13)/p+1
InChIKeyOJKOIVFQMNTAGV-UHFFFAOYSA-O
XLogP-3.09
TPSA81.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 5-3.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,9-dimethyl-2,8-dioxo-2,3,8,9-tetrahydro-1H-purin-6(7H)-iminium chloride
CID 46915369
6-imino-1,3,9-trimethyl-7H-purine-2,8-dione
CID 162652377
Caissarone
CID 129212
6-Amino-9-methyl-1,7-dihydropurine-2,8-dione;hydrochloride
CID 46915512
6-Imino-1,3-dimethyl-7,9-dihydropurine-2,8-dione;hydrochloride
CID 136032523
6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride
CID 46915371
6-Imino-3,9-dimethyl-7,9-dihydro-1h-purine-2,8(3h,6h)-dione
CID 46915372
6-Amino-1,3-dimethyl-1H-purine-2,8(3H,7H)-dione
CID 135577860
6-Amino-9-methyl-1,7-dihydropurine-2,8-dione
CID 46915513
6-Imino-1,9-dimethyl-8-oxopurine
CID 180731
1,9-Dimethyl-8-oxoisoguanine
CID 46915370
2-Oxo-2,3-dihydro-6-methylamino-9-methylpurine
CID 12205249

Frequently Asked Questions

What is the IUPAC name of 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one?
The IUPAC name of 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one (CID 10536766) is 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one.
What is the SMILES notation for 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one?
The canonical SMILES for 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one is CN1C[NH+]=C(N)c2[nH]c(=O)n(C)c21.
What is the InChIKey of 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one?
The InChIKey is OJKOIVFQMNTAGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N5O/c1-11-3-9-5(8)4-6(11)12(2)7(13)10-4/h3H2,1-2H3,(H2,8,9)(H,10,13)/p+1.
What are the key properties of 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one?
6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one has a molecular weight of 182.21 g/mol, XLogP of -3.09, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,9-dimethyl-2,7-dihydropurin-1-ium-8-one is sourced from PubChem (CID 10536766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).