6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one

C14H24N6O2 — CID 143113056

IUPAC6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCNC)c2n1
InChIInChI=1S/C14H24N6O2/c1-3-4-9-22-13-18-11(15)10-12(19-13)20(14(21)17-10)8-6-5-7-16-2/h16H,3-9H2,1-2H3,(H,17,21)(H2,15,18,19)
InChIKeyIBPLNXPGDDDSCQ-UHFFFAOYSA-N
MW308.39 g/mol
LogP0.88
Rot. Bonds9

About 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one

6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one (PubChem CID 143113056) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
PubChem CID143113056
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Name6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCNC)c2n1
InChIInChI=1S/C14H24N6O2/c1-3-4-9-22-13-18-11(15)10-12(19-13)20(14(21)17-10)8-6-5-7-16-2/h16H,3-9H2,1-2H3,(H,17,21)(H2,15,18,19)
InChIKeyIBPLNXPGDDDSCQ-UHFFFAOYSA-N
XLogP0.88
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
CID 25072080
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide
CID 162188432
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
CID 58942868
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid
CID 69073071
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
CID 68575201
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one (CID 143113056) is 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCNC)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one?
The InChIKey is IBPLNXPGDDDSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2/c1-3-4-9-22-13-18-11(15)10-12(19-13)20(14(21)17-10)8-6-5-7-16-2/h16H,3-9H2,1-2H3,(H,17,21)(H2,15,18,19).
What are the key properties of 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one has a molecular weight of 308.39 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one is sourced from PubChem (CID 143113056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).