2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid

C38H46N10O8 — CID 157401529

IUPAC2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CC(=O)O)cc3)c2n1.CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CC(=O)O)cc3)c2n1
InChIInChI=1S/2C19H23N5O4/c2*1-3-4-9-28-18-22-16(20)15-17(23-18)24(19(21-15)27-2)11-13-7-5-12(6-8-13)10-14(25)26/h2*5-8H,3-4,9-11H2,1-2H3,(H,25,26)(H2,20,22,23)
InChIKeyBNFLGALTQSDYJQ-UHFFFAOYSA-N
MW770.85 g/mol
LogP4.54
Rot. Bonds18

About 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid

2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid (PubChem CID 157401529) has the molecular formula C38H46N10O8 and a molecular weight of 770.85 g/mol. Its IUPAC name is 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid
PubChem CID157401529
Molecular FormulaC38H46N10O8
Molecular Weight770.85 g/mol
Exact Mass770.35
IUPAC Name2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CC(=O)O)cc3)c2n1.CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CC(=O)O)cc3)c2n1
InChIInChI=1S/2C19H23N5O4/c2*1-3-4-9-28-18-22-16(20)15-17(23-18)24(19(21-15)27-2)11-13-7-5-12(6-8-13)10-14(25)26/h2*5-8H,3-4,9-11H2,1-2H3,(H,25,26)(H2,20,22,23)
InChIKeyBNFLGALTQSDYJQ-UHFFFAOYSA-N
XLogP4.54
TPSA250.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid (CID 157401529) is 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid is CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CC(=O)O)cc3)c2n1.CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CC(=O)O)cc3)c2n1.
What is the InChIKey of 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid?
The InChIKey is BNFLGALTQSDYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23N5O4/c2*1-3-4-9-28-18-22-16(20)15-17(23-18)24(19(21-15)27-2)11-13-7-5-12(6-8-13)10-14(25)26/h2*5-8H,3-4,9-11H2,1-2H3,(H,25,26)(H2,20,22,23).
What are the key properties of 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid?
2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid has a molecular weight of 770.85 g/mol, XLogP of 4.54, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 157401529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).