4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid

C17H19N5O4 — CID 102593370

IUPAC4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C17H19N5O4/c1-2-3-8-26-16-20-13(18)12-14(21-16)22(17(25)19-12)9-10-4-6-11(7-5-10)15(23)24/h4-7H,2-3,8-9H2,1H3,(H,19,25)(H,23,24)(H2,18,20,21)
InChIKeyJVVCWMDULJCEGQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.63
Rot. Bonds7

About 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid

4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid (PubChem CID 102593370) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid
PubChem CID102593370
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C17H19N5O4/c1-2-3-8-26-16-20-13(18)12-14(21-16)22(17(25)19-12)9-10-4-6-11(7-5-10)15(23)24/h4-7H,2-3,8-9H2,1H3,(H,19,25)(H,23,24)(H2,18,20,21)
InChIKeyJVVCWMDULJCEGQ-UHFFFAOYSA-N
XLogP1.63
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid?
The IUPAC name of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid (CID 102593370) is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1.
What is the InChIKey of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid?
The InChIKey is JVVCWMDULJCEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-2-3-8-26-16-20-13(18)12-14(21-16)22(17(25)19-12)9-10-4-6-11(7-5-10)15(23)24/h4-7H,2-3,8-9H2,1H3,(H,19,25)(H,23,24)(H2,18,20,21).
What are the key properties of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid?
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid is sourced from PubChem (CID 102593370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).