methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

C13H20N4O4S — CID 73328928

IUPACmethyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)C
InChIInChI=1S/C13H20N4O4S/c1-7(2)5-17-9-10(16(3)12(20)15-11(9)19)14-13(17)22-6-8(18)21-4/h7,9-10H,5-6H2,1-4H3,(H,15,19,20)
InChIKeyCAWGEVYOUNWVIP-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.10
Rot. Bonds4

About methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (PubChem CID 73328928) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
PubChem CID73328928
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Namemethyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)C
InChIInChI=1S/C13H20N4O4S/c1-7(2)5-17-9-10(16(3)12(20)15-11(9)19)14-13(17)22-6-8(18)21-4/h7,9-10H,5-6H2,1-4H3,(H,15,19,20)
InChIKeyCAWGEVYOUNWVIP-UHFFFAOYSA-N
XLogP0.10
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (CID 73328928) is methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is COC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CC(C)C.
What is the InChIKey of methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The InChIKey is CAWGEVYOUNWVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-7(2)5-17-9-10(16(3)12(20)15-11(9)19)14-13(17)22-6-8(18)21-4/h7,9-10H,5-6H2,1-4H3,(H,15,19,20).
What are the key properties of methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate has a molecular weight of 328.39 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is sourced from PubChem (CID 73328928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).