[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C19H19N5O7 — CID 24980510

IUPAC[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H19N5O7/c1-22-16-15(18(28)23(2)19(22)29)24(10-20-16)8-14(26)31-9-13(25)21-17(27)11-6-4-5-7-12(11)30-3/h4-7,10H,8-9H2,1-3H3,(H,21,25,27)
InChIKeyRHJULRKABQGEIM-UHFFFAOYSA-N
MW429.39 g/mol
LogP-1.06
Rot. Bonds6

About [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 24980510) has the molecular formula C19H19N5O7 and a molecular weight of 429.39 g/mol. Its IUPAC name is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID24980510
Molecular FormulaC19H19N5O7
Molecular Weight429.39 g/mol
Exact Mass429.13
IUPAC Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H19N5O7/c1-22-16-15(18(28)23(2)19(22)29)24(10-20-16)8-14(26)31-9-13(25)21-17(27)11-6-4-5-7-12(11)30-3/h4-7,10H,8-9H2,1-3H3,(H,21,25,27)
InChIKeyRHJULRKABQGEIM-UHFFFAOYSA-N
XLogP-1.06
TPSA143.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 24980510) is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is COc1ccccc1C(=O)NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is RHJULRKABQGEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O7/c1-22-16-15(18(28)23(2)19(22)29)24(10-20-16)8-14(26)31-9-13(25)21-17(27)11-6-4-5-7-12(11)30-3/h4-7,10H,8-9H2,1-3H3,(H,21,25,27).
What are the key properties of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 429.39 g/mol, XLogP of -1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 24980510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).