(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate

C15H14N4O5 — CID 57294706

IUPAC(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate
SMILESCn1c(=O)c2c(nc(OC(=O)c3ccccc3O)n2C)n(C)c1=O
InChIInChI=1S/C15H14N4O5/c1-17-10-11(18(2)15(23)19(3)12(10)21)16-14(17)24-13(22)8-6-4-5-7-9(8)20/h4-7,20H,1-3H3
InChIKeyYMQHHXNPQNNBEK-UHFFFAOYSA-N
MW330.30 g/mol
LogP-0.10
Rot. Bonds2

About (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate

(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate (PubChem CID 57294706) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate
PubChem CID57294706
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate
SMILESCn1c(=O)c2c(nc(OC(=O)c3ccccc3O)n2C)n(C)c1=O
InChIInChI=1S/C15H14N4O5/c1-17-10-11(18(2)15(23)19(3)12(10)21)16-14(17)24-13(22)8-6-4-5-7-9(8)20/h4-7,20H,1-3H3
InChIKeyYMQHHXNPQNNBEK-UHFFFAOYSA-N
XLogP-0.10
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate?
The IUPAC name of (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate (CID 57294706) is (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate.
What is the SMILES notation for (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate?
The canonical SMILES for (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate is Cn1c(=O)c2c(nc(OC(=O)c3ccccc3O)n2C)n(C)c1=O.
What is the InChIKey of (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate?
The InChIKey is YMQHHXNPQNNBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-17-10-11(18(2)15(23)19(3)12(10)21)16-14(17)24-13(22)8-6-4-5-7-9(8)20/h4-7,20H,1-3H3.
What are the key properties of (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate?
(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate has a molecular weight of 330.30 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate is sourced from PubChem (CID 57294706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).