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

C17H27N10O2+ — CID 158691893

IUPAC2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one
SMILESCC(C)N1C=[N+](C)C2C(=O)NC(N)=NC21.CC(C)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H15N5O.C8H11N5O/c1-5(2)14-4-13(3)6-7(14)11-9(10)12-8(6)15;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14/h4-7H,1-3H3,(H2-,10,11,12,15);3-4H,1-2H3,(H3,9,11,12,14)/p+1
InChIKeyIGLLKAVZOWCJQC-UHFFFAOYSA-O
MW403.47 g/mol
LogP-1.20
Rot. Bonds2

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

2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one (PubChem CID 158691893) has the molecular formula C17H27N10O2+ and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one
PubChem CID158691893
Molecular FormulaC17H27N10O2+
Molecular Weight403.47 g/mol
Exact Mass403.23
IUPAC Name2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one
SMILESCC(C)N1C=[N+](C)C2C(=O)NC(N)=NC21.CC(C)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H15N5O.C8H11N5O/c1-5(2)14-4-13(3)6-7(14)11-9(10)12-8(6)15;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14/h4-7H,1-3H3,(H2-,10,11,12,15);3-4H,1-2H3,(H3,9,11,12,14)/p+1
InChIKeyIGLLKAVZOWCJQC-UHFFFAOYSA-O
XLogP-1.20
TPSA163.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine
CID 160504093
2-amino-9-tetradecan-7-yl-1H-purin-6-one
CID 137034322
2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one
CID 137196651
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864
9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one
CID 158648673
2-amino-7-propan-2-yl-1H-purin-6-one
CID 135618536
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
CID 136968646

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;2-amino-9-propan-2-yl-1H-purin-6-one?
The IUPAC name of 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one (CID 158691893) is 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-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;2-amino-9-propan-2-yl-1H-purin-6-one?
The canonical SMILES for 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one is CC(C)N1C=[N+](C)C2C(=O)NC(N)=NC21.CC(C)n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one?
The InChIKey is IGLLKAVZOWCJQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N5O.C8H11N5O/c1-5(2)14-4-13(3)6-7(14)11-9(10)12-8(6)15;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14/h4-7H,1-3H3,(H2-,10,11,12,15);3-4H,1-2H3,(H3,9,11,12,14)/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-9-propan-2-yl-1H-purin-6-one?
2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one has a molecular weight of 403.47 g/mol, XLogP of -1.20, 2 rotatable bonds, 4 hydrogen bond donors, and 9 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;2-amino-9-propan-2-yl-1H-purin-6-one is sourced from PubChem (CID 158691893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).