2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate

C17H18N4O6 — CID 55356166

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1O
InChIInChI=1S/C17H18N4O6/c1-19-14-12(15(23)20(2)17(19)25)21(9-18-14)7-8-27-16(24)10-5-4-6-11(26-3)13(10)22/h4-6,9,22H,7-8H2,1-3H3
InChIKeyKPMMOKDVHAPWOQ-UHFFFAOYSA-N
MW374.35 g/mol
LogP0.00
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate (PubChem CID 55356166) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
PubChem CID55356166
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1O
InChIInChI=1S/C17H18N4O6/c1-19-14-12(15(23)20(2)17(19)25)21(9-18-14)7-8-27-16(24)10-5-4-6-11(26-3)13(10)22/h4-6,9,22H,7-8H2,1-3H3
InChIKeyKPMMOKDVHAPWOQ-UHFFFAOYSA-N
XLogP0.00
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 32961402
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
CID 55385540
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2-hydroxyethylamino)benzoate
CID 55356120
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 35486402
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
CID 4879045
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484205
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate (CID 55356166) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate?
The InChIKey is KPMMOKDVHAPWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-19-14-12(15(23)20(2)17(19)25)21(9-18-14)7-8-27-16(24)10-5-4-6-11(26-3)13(10)22/h4-6,9,22H,7-8H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate has a molecular weight of 374.35 g/mol, XLogP of 0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 55356166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).