6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one

C16H25N5O4 — CID 68610854

IUPAC6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCOCC3CCCO3)c2n1
InChIInChI=1S/C16H25N5O4/c1-2-3-7-25-15-19-13(17)12-14(20-15)21(16(22)18-12)6-9-23-10-11-5-4-8-24-11/h11H,2-10H2,1H3,(H,18,22)(H2,17,19,20)
InChIKeyGCRVKGDOSSEALA-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.08
Rot. Bonds9

About 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one

6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one (PubChem CID 68610854) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
PubChem CID68610854
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCOCC3CCCO3)c2n1
InChIInChI=1S/C16H25N5O4/c1-2-3-7-25-15-19-13(17)12-14(20-15)21(16(22)18-12)6-9-23-10-11-5-4-8-24-11/h11H,2-10H2,1H3,(H,18,22)(H2,17,19,20)
InChIKeyGCRVKGDOSSEALA-UHFFFAOYSA-N
XLogP1.08
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
CID 25072080
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
CID 25026555
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
CID 68575201
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one
CID 67233134
methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate
CID 143428558
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one (CID 68610854) is 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCOCC3CCCO3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one?
The InChIKey is GCRVKGDOSSEALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-2-3-7-25-15-19-13(17)12-14(20-15)21(16(22)18-12)6-9-23-10-11-5-4-8-24-11/h11H,2-10H2,1H3,(H,18,22)(H2,17,19,20).
What are the key properties of 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one has a molecular weight of 351.41 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one is sourced from PubChem (CID 68610854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).