2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid

C18H21N5O4 — CID 23158752

IUPAC2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)O)c3)c2n1
InChIInChI=1S/C18H21N5O4/c1-2-3-7-27-17-21-15(19)14-16(22-17)23(18(26)20-14)10-12-6-4-5-11(8-12)9-13(24)25/h4-6,8H,2-3,7,9-10H2,1H3,(H,20,26)(H,24,25)(H2,19,21,22)
InChIKeySJNDRKWPSCLZAX-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.56
Rot. Bonds8

About 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid

2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid (PubChem CID 23158752) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid
PubChem CID23158752
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)O)c3)c2n1
InChIInChI=1S/C18H21N5O4/c1-2-3-7-27-17-21-15(19)14-16(22-17)23(18(26)20-14)10-12-6-4-5-11(8-12)9-13(24)25/h4-6,8H,2-3,7,9-10H2,1H3,(H,20,26)(H,24,25)(H2,19,21,22)
InChIKeySJNDRKWPSCLZAX-UHFFFAOYSA-N
XLogP1.56
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.56
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 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid (CID 23158752) is 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)O)c3)c2n1.
What is the InChIKey of 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid?
The InChIKey is SJNDRKWPSCLZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-2-3-7-27-17-21-15(19)14-16(22-17)23(18(26)20-14)10-12-6-4-5-11(8-12)9-13(24)25/h4-6,8H,2-3,7,9-10H2,1H3,(H,20,26)(H,24,25)(H2,19,21,22).
What are the key properties of 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid?
2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid has a molecular weight of 371.40 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 23158752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).