2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid

C14H13N5O4 — CID 59382538

IUPAC2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
SMILESNc1nc(OCC(=O)O)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C14H13N5O4/c15-11-10-12(18-13(17-11)23-7-9(20)21)19(14(22)16-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,22)(H,20,21)(H2,15,17,18)
InChIKeyIQAKQQAKKPURPU-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.21
Rot. Bonds5

About 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid

2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid (PubChem CID 59382538) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
PubChem CID59382538
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
SMILESNc1nc(OCC(=O)O)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C14H13N5O4/c15-11-10-12(18-13(17-11)23-7-9(20)21)19(14(22)16-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,22)(H,20,21)(H2,15,17,18)
InChIKeyIQAKQQAKKPURPU-UHFFFAOYSA-N
XLogP0.21
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid with MolForge

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Related Compounds

6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
CID 67104792
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
CID 175203948
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
CID 11771998
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid?
The IUPAC name of 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid (CID 59382538) is 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid is Nc1nc(OCC(=O)O)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid?
The InChIKey is IQAKQQAKKPURPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c15-11-10-12(18-13(17-11)23-7-9(20)21)19(14(22)16-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,22)(H,20,21)(H2,15,17,18).
What are the key properties of 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid?
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid has a molecular weight of 315.29 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid is sourced from PubChem (CID 59382538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).