2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide

C13H19N5O3S — CID 861901

IUPAC2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
SMILESCCCn1c(SCC(=O)NC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H19N5O3S/c1-5-6-18-9-10(15-12(18)22-7-8(19)14-2)16(3)13(21)17(4)11(9)20/h5-7H2,1-4H3,(H,14,19)
InChIKeyFMCLGDRHKFCPAN-UHFFFAOYSA-N
MW325.39 g/mol
LogP-0.32
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide

2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide (PubChem CID 861901) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
PubChem CID861901
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
SMILESCCCn1c(SCC(=O)NC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H19N5O3S/c1-5-6-18-9-10(15-12(18)22-7-8(19)14-2)16(3)13(21)17(4)11(9)20/h5-7H2,1-4H3,(H,14,19)
InChIKeyFMCLGDRHKFCPAN-UHFFFAOYSA-N
XLogP-0.32
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650308
N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1138398
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
CID 1172271
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 43811526
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide (CID 861901) is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide is CCCn1c(SCC(=O)NC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide?
The InChIKey is FMCLGDRHKFCPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-5-6-18-9-10(15-12(18)22-7-8(19)14-2)16(3)13(21)17(4)11(9)20/h5-7H2,1-4H3,(H,14,19).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide?
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide has a molecular weight of 325.39 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 861901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).