benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C16H16N4O4 — CID 654088

IUPACbenzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H16N4O4/c1-18-14-13(15(22)19(2)16(18)23)20(10-17-14)8-12(21)24-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyBFLNZKUKVYHXGL-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.18
Rot. Bonds4

About benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 654088) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID654088
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Namebenzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H16N4O4/c1-18-14-13(15(22)19(2)16(18)23)20(10-17-14)8-12(21)24-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyBFLNZKUKVYHXGL-UHFFFAOYSA-N
XLogP0.18
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 654088) is benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)OCc2ccccc2)n(C)c1=O.
What is the InChIKey of benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is BFLNZKUKVYHXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-18-14-13(15(22)19(2)16(18)23)20(10-17-14)8-12(21)24-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 328.33 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 654088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).