methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate

C15H22N4O4S — CID 987849

IUPACmethyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIInChI=1S/C15H22N4O4S/c1-8(2)6-7-19-10-11(18(4)14(22)17-12(10)20)16-15(19)24-9(3)13(21)23-5/h8-9H,6-7H2,1-5H3,(H,17,20,22)/t9-/m1/s1
InChIKeyHQQCGZDMNBZXKF-SECBINFHSA-N
MW354.43 g/mol
LogP1.12
Rot. Bonds6

About methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate

methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate (PubChem CID 987849) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
PubChem CID987849
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Namemethyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIInChI=1S/C15H22N4O4S/c1-8(2)6-7-19-10-11(18(4)14(22)17-12(10)20)16-15(19)24-9(3)13(21)23-5/h8-9H,6-7H2,1-5H3,(H,17,20,22)/t9-/m1/s1
InChIKeyHQQCGZDMNBZXKF-SECBINFHSA-N
XLogP1.12
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate with MolForge

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Related Compounds

3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
CID 700098
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
CID 988092
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 985886
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate
CID 30842860
ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249
8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3107836
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 5235990
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate (CID 987849) is methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate is COC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C.
What is the InChIKey of methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The InChIKey is HQQCGZDMNBZXKF-SECBINFHSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-8(2)6-7-19-10-11(18(4)14(22)17-12(10)20)16-15(19)24-9(3)13(21)23-5/h8-9H,6-7H2,1-5H3,(H,17,20,22)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate?
methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate has a molecular weight of 354.43 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate is sourced from PubChem (CID 987849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).