6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one

C19H21N5O3 — CID 102593373

IUPAC6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C#CCO)cc3)c2n1
InChIInChI=1S/C19H21N5O3/c1-2-3-11-27-18-22-16(20)15-17(23-18)24(19(26)21-15)12-14-8-6-13(7-9-14)5-4-10-25/h6-9,25H,2-3,10-12H2,1H3,(H,21,26)(H2,20,22,23)
InChIKeyTXQLUFILKKFPPO-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.27
Rot. Bonds6

About 6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 102593373) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one
PubChem CID102593373
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C#CCO)cc3)c2n1
InChIInChI=1S/C19H21N5O3/c1-2-3-11-27-18-22-16(20)15-17(23-18)24(19(26)21-15)12-14-8-6-13(7-9-14)5-4-10-25/h6-9,25H,2-3,10-12H2,1H3,(H,21,26)(H2,20,22,23)
InChIKeyTXQLUFILKKFPPO-UHFFFAOYSA-N
XLogP1.27
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one (CID 102593373) is 6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C#CCO)cc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is TXQLUFILKKFPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-2-3-11-27-18-22-16(20)15-17(23-18)24(19(26)21-15)12-14-8-6-13(7-9-14)5-4-10-25/h6-9,25H,2-3,10-12H2,1H3,(H,21,26)(H2,20,22,23).
What are the key properties of 6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 367.41 g/mol, XLogP of 1.27, 6 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-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 102593373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).