8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione

C22H26N6O3S — CID 3830621

IUPAC8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nc3ccccc3o2)n(C)c1=O
InChIInChI=1S/C22H26N6O3S/c1-25-18-17(19(29)26(2)22(25)30)28(20(24-18)27-11-7-3-4-8-12-27)13-14-32-21-23-15-9-5-6-10-16(15)31-21/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
InChIKeyVPYXFBKVULDVRU-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.75
Rot. Bonds5

About 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione

8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3830621) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3830621
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nc3ccccc3o2)n(C)c1=O
InChIInChI=1S/C22H26N6O3S/c1-25-18-17(19(29)26(2)22(25)30)28(20(24-18)27-11-7-3-4-8-12-27)13-14-32-21-23-15-9-5-6-10-16(15)31-21/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
InChIKeyVPYXFBKVULDVRU-UHFFFAOYSA-N
XLogP2.75
TPSA91.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione (CID 3830621) is 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nc3ccccc3o2)n(C)c1=O.
What is the InChIKey of 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VPYXFBKVULDVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-25-18-17(19(29)26(2)22(25)30)28(20(24-18)27-11-7-3-4-8-12-27)13-14-32-21-23-15-9-5-6-10-16(15)31-21/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3.
What are the key properties of 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione?
8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 454.56 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3830621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).