7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C18H21N5O4S — CID 90632226

IUPAC7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCSC(c3ccco3)CC2)n(C)c1=O
InChIInChI=1S/C18H21N5O4S/c1-20-16-15(17(25)21(2)18(20)26)23(11-19-16)10-14(24)22-6-5-13(28-9-7-22)12-4-3-8-27-12/h3-4,8,11,13H,5-7,9-10H2,1-2H3
InChIKeyKVAREHAYDLYXMT-UHFFFAOYSA-N
MW403.46 g/mol
LogP0.73
Rot. Bonds3

About 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 90632226) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID90632226
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCSC(c3ccco3)CC2)n(C)c1=O
InChIInChI=1S/C18H21N5O4S/c1-20-16-15(17(25)21(2)18(20)26)23(11-19-16)10-14(24)22-6-5-13(28-9-7-22)12-4-3-8-27-12/h3-4,8,11,13H,5-7,9-10H2,1-2H3
InChIKeyKVAREHAYDLYXMT-UHFFFAOYSA-N
XLogP0.73
TPSA95.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 90632226) is 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCSC(c3ccco3)CC2)n(C)c1=O.
What is the InChIKey of 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is KVAREHAYDLYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-20-16-15(17(25)21(2)18(20)26)23(11-19-16)10-14(24)22-6-5-13(28-9-7-22)12-4-3-8-27-12/h3-4,8,11,13H,5-7,9-10H2,1-2H3.
What are the key properties of 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 403.46 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90632226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).