2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one

C7H13N5O+2 — CID 135856425

IUPAC2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one
SMILESCN1CN(C)C2=C1[NH+]=C(N)[NH2+]C2=O
InChIInChI=1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/p+2
InChIKeyKKQKBURHSNOSCZ-UHFFFAOYSA-P
MW183.21 g/mol
LogP-4.51
Rot. Bonds

About 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one

2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one (PubChem CID 135856425) has the molecular formula C7H13N5O+2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one.

Molecular Properties

Compound Name2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one
PubChem CID135856425
Molecular FormulaC7H13N5O+2
Molecular Weight183.21 g/mol
Exact Mass183.11
IUPAC Name2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one
SMILESCN1CN(C)C2=C1[NH+]=C(N)[NH2+]C2=O
InChIInChI=1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/p+2
InChIKeyKKQKBURHSNOSCZ-UHFFFAOYSA-P
XLogP-4.51
TPSA80.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-4.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
CID 71360270
1,4,7-trimethyl-1,4,7-triazonane-2,5,8-trione
CID 71358039
1,5-dimethyl-1,5-diazocane-2,6-dione;molecular iodine
CID 160619641
1,3,4,6-tetramethyl-2,5-dihydroimidazo[4,5-d]imidazole
CID 102582139
4-amino-1-methylpyrrolidin-2-one;ethane
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CID 54718474
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CID 129182782
3-(4-aminophenyl)-1-methylimidazolidine-2,4-dione
CID 58896389
2-(3-methyl-4-oxoimidazolidin-1-yl)acetamide
CID 127013719
(2Z)-3-amino-2-hydrazinylidene-1-methylimidazolidin-4-one
CID 91290617
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CID 59934338

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one?
The IUPAC name of 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one (CID 135856425) is 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one.
What is the SMILES notation for 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one?
The canonical SMILES for 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one is CN1CN(C)C2=C1[NH+]=C(N)[NH2+]C2=O.
What is the InChIKey of 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one?
The InChIKey is KKQKBURHSNOSCZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/p+2.
What are the key properties of 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one?
2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one has a molecular weight of 183.21 g/mol, XLogP of -4.51, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,9-dimethyl-1,8-dihydropurine-1,3-diium-6-one is sourced from PubChem (CID 135856425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).