8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione

C13H22N6O2 — CID 82464265

IUPAC8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione
SMILESCCC(C)n1c(=O)[nH]c(=O)c2c1nc(NCCCN)n2C
InChIInChI=1S/C13H22N6O2/c1-4-8(2)19-10-9(11(20)17-13(19)21)18(3)12(16-10)15-7-5-6-14/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21)
InChIKeyVFORTRRTISMLTM-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.16
Rot. Bonds6

About 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione

8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione (PubChem CID 82464265) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione
PubChem CID82464265
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione
SMILESCCC(C)n1c(=O)[nH]c(=O)c2c1nc(NCCCN)n2C
InChIInChI=1S/C13H22N6O2/c1-4-8(2)19-10-9(11(20)17-13(19)21)18(3)12(16-10)15-7-5-6-14/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21)
InChIKeyVFORTRRTISMLTM-UHFFFAOYSA-N
XLogP0.16
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione with MolForge

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Related Compounds

3-butan-2-yl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464271
8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464051
8-(2-aminoethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 82464133
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328
3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
CID 82464855
8-amino-7-[(2R)-butan-2-yl]-3-methylpurine-2,6-dione
CID 776144
8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3825464
8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82464244
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
8-[2-(dimethylamino)ethylamino]-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 3851958
8-(3-aminopropylamino)-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
CID 82463911
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione (CID 82464265) is 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione is CCC(C)n1c(=O)[nH]c(=O)c2c1nc(NCCCN)n2C.
What is the InChIKey of 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione?
The InChIKey is VFORTRRTISMLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-4-8(2)19-10-9(11(20)17-13(19)21)18(3)12(16-10)15-7-5-6-14/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21).
What are the key properties of 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione?
8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione has a molecular weight of 294.36 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione is sourced from PubChem (CID 82464265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).