2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid

C16H14N4O6 — CID 22086622

IUPAC2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid
SMILESCn1c(=O)c2c(ncn2CC(=O)Oc2ccccc2C(=O)O)n(C)c1=O
InChIInChI=1S/C16H14N4O6/c1-18-13-12(14(22)19(2)16(18)25)20(8-17-13)7-11(21)26-10-6-4-3-5-9(10)15(23)24/h3-6,8H,7H2,1-2H3,(H,23,24)
InChIKeyRSNOXVZUCUBUKF-UHFFFAOYSA-N
MW358.31 g/mol
LogP-0.26
Rot. Bonds4

About 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid

2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid (PubChem CID 22086622) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid
PubChem CID22086622
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC Name2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid
SMILESCn1c(=O)c2c(ncn2CC(=O)Oc2ccccc2C(=O)O)n(C)c1=O
InChIInChI=1S/C16H14N4O6/c1-18-13-12(14(22)19(2)16(18)25)20(8-17-13)7-11(21)26-10-6-4-3-5-9(10)15(23)24/h3-6,8H,7H2,1-2H3,(H,23,24)
InChIKeyRSNOXVZUCUBUKF-UHFFFAOYSA-N
XLogP-0.26
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid?
The IUPAC name of 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid (CID 22086622) is 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid.
What is the SMILES notation for 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid?
The canonical SMILES for 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid is Cn1c(=O)c2c(ncn2CC(=O)Oc2ccccc2C(=O)O)n(C)c1=O.
What is the InChIKey of 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid?
The InChIKey is RSNOXVZUCUBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c1-18-13-12(14(22)19(2)16(18)25)20(8-17-13)7-11(21)26-10-6-4-3-5-9(10)15(23)24/h3-6,8H,7H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid?
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid has a molecular weight of 358.31 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxybenzoic acid is sourced from PubChem (CID 22086622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).