6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one

C20H21N5O2 — CID 22928916

IUPAC6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C20H21N5O2/c1-2-3-10-27-19-23-17(21)16-18(24-19)25(20(26)22-16)12-13-8-9-14-6-4-5-7-15(14)11-13/h4-9,11H,2-3,10,12H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyOGBGMLHCGUBIDT-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.08
Rot. Bonds6

About 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one

6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one (PubChem CID 22928916) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
PubChem CID22928916
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C20H21N5O2/c1-2-3-10-27-19-23-17(21)16-18(24-19)25(20(26)22-16)12-13-8-9-14-6-4-5-7-15(14)11-13/h4-9,11H,2-3,10,12H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyOGBGMLHCGUBIDT-UHFFFAOYSA-N
XLogP3.08
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 11646237
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
CID 67263354
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one (CID 22928916) is 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4ccccc4c3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one?
The InChIKey is OGBGMLHCGUBIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-3-10-27-19-23-17(21)16-18(24-19)25(20(26)22-16)12-13-8-9-14-6-4-5-7-15(14)11-13/h4-9,11H,2-3,10,12H2,1H3,(H,22,26)(H2,21,23,24).
What are the key properties of 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one?
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one has a molecular weight of 363.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one is sourced from PubChem (CID 22928916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).