2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide

C17H21N5O4S — CID 656060

IUPAC2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCC(C)n1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H21N5O4S/c1-10(2)22-13-14(20(3)17(25)21(4)15(13)24)19-16(22)27-9-12(23)18-8-11-6-5-7-26-11/h5-7,10H,8-9H2,1-4H3,(H,18,23)
InChIKeyMPOLLPLDJVMHFP-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.02
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide

2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 656060) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID656060
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCC(C)n1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H21N5O4S/c1-10(2)22-13-14(20(3)17(25)21(4)15(13)24)19-16(22)27-9-12(23)18-8-11-6-5-7-26-11/h5-7,10H,8-9H2,1-4H3,(H,18,23)
InChIKeyMPOLLPLDJVMHFP-UHFFFAOYSA-N
XLogP1.02
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 656060) is 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is CC(C)n1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is MPOLLPLDJVMHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-10(2)22-13-14(20(3)17(25)21(4)15(13)24)19-16(22)27-9-12(23)18-8-11-6-5-7-26-11/h5-7,10H,8-9H2,1-4H3,(H,18,23).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 391.45 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 656060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).