benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate

C23H22N4O4S — CID 979680

IUPACbenzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCc1cccc(Cn2c(SCC(=O)OCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H22N4O4S/c1-15-7-6-10-17(11-15)12-27-19-20(26(2)22(30)25-21(19)29)24-23(27)32-14-18(28)31-13-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3,(H,25,29,30)
InChIKeyDAXMUKNQOXASLN-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.62
Rot. Bonds7

About benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate

benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate (PubChem CID 979680) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate
PubChem CID979680
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Namebenzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCc1cccc(Cn2c(SCC(=O)OCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H22N4O4S/c1-15-7-6-10-17(11-15)12-27-19-20(26(2)22(30)25-21(19)29)24-23(27)32-14-18(28)31-13-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3,(H,25,29,30)
InChIKeyDAXMUKNQOXASLN-UHFFFAOYSA-N
XLogP2.62
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate (CID 979680) is benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate is Cc1cccc(Cn2c(SCC(=O)OCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate?
The InChIKey is DAXMUKNQOXASLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-15-7-6-10-17(11-15)12-27-19-20(26(2)22(30)25-21(19)29)24-23(27)32-14-18(28)31-13-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3,(H,25,29,30).
What are the key properties of benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate?
benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate has a molecular weight of 450.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate is sourced from PubChem (CID 979680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).