6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one

C19H31N5O3 — CID 25026555

IUPAC6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCOC(C)(C)C3)c2n1
InChIInChI=1S/C19H31N5O3/c1-4-5-10-26-17-22-15(20)14-16(23-17)24(18(25)21-14)9-6-7-13-8-11-27-19(2,3)12-13/h13H,4-12H2,1-3H3,(H,21,25)(H2,20,22,23)
InChIKeyCIKITHPDBPCKGZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.87
Rot. Bonds8

About 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one

6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one (PubChem CID 25026555) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
PubChem CID25026555
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCOC(C)(C)C3)c2n1
InChIInChI=1S/C19H31N5O3/c1-4-5-10-26-17-22-15(20)14-16(23-17)24(18(25)21-14)9-6-7-13-8-11-27-19(2,3)12-13/h13H,4-12H2,1-3H3,(H,21,25)(H2,20,22,23)
InChIKeyCIKITHPDBPCKGZ-UHFFFAOYSA-N
XLogP2.87
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one (CID 25026555) is 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCOC(C)(C)C3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one?
The InChIKey is CIKITHPDBPCKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-4-5-10-26-17-22-15(20)14-16(23-17)24(18(25)21-14)9-6-7-13-8-11-27-19(2,3)12-13/h13H,4-12H2,1-3H3,(H,21,25)(H2,20,22,23).
What are the key properties of 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one has a molecular weight of 377.49 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one is sourced from PubChem (CID 25026555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).