methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate

C13H17N5O5S — CID 97042242

IUPACmethyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(N)=O
InChIInChI=1S/C13H17N5O5S/c1-6(11(21)23-4)24-12-15-9-8(18(12)5-7(14)19)10(20)17(3)13(22)16(9)2/h6H,5H2,1-4H3,(H2,14,19)/t6-/m0/s1
InChIKeyOGYOVWWBXCPHML-LURJTMIESA-N
MW355.38 g/mol
LogP-1.43
Rot. Bonds5

About methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate

methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate (PubChem CID 97042242) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
PubChem CID97042242
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC Namemethyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(N)=O
InChIInChI=1S/C13H17N5O5S/c1-6(11(21)23-4)24-12-15-9-8(18(12)5-7(14)19)10(20)17(3)13(22)16(9)2/h6H,5H2,1-4H3,(H2,14,19)/t6-/m0/s1
InChIKeyOGYOVWWBXCPHML-LURJTMIESA-N
XLogP-1.43
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate with MolForge

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Related Compounds

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
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 987849
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 985886
7-(2-methoxyethyl)-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 6462253
methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate
CID 7424363
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
CID 988092

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate (CID 97042242) is methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate is COC(=O)[C@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(N)=O.
What is the InChIKey of methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The InChIKey is OGYOVWWBXCPHML-LURJTMIESA-N. The full InChI is InChI=1S/C13H17N5O5S/c1-6(11(21)23-4)24-12-15-9-8(18(12)5-7(14)19)10(20)17(3)13(22)16(9)2/h6H,5H2,1-4H3,(H2,14,19)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate?
methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate has a molecular weight of 355.38 g/mol, XLogP of -1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate is sourced from PubChem (CID 97042242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).