8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione

C22H29N9O2S — CID 78325772

IUPAC8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N3CCCCCC3)N2CCSc2nnnn2-c2ccccc2)N(C)C1=O
InChIInChI=1S/C22H29N9O2S/c1-27-18-17(19(32)28(2)22(27)33)30(20(23-18)29-12-8-3-4-9-13-29)14-15-34-21-24-25-26-31(21)16-10-6-5-7-11-16/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3
InChIKeyYMKTUBFVWSHZMN-UHFFFAOYSA-N
MW483.60 g/mol
LogP1.52
Rot. Bonds5

About 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione

8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione (PubChem CID 78325772) has the molecular formula C22H29N9O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
PubChem CID78325772
Molecular FormulaC22H29N9O2S
Molecular Weight483.60 g/mol
Exact Mass483.22
IUPAC Name8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N3CCCCCC3)N2CCSc2nnnn2-c2ccccc2)N(C)C1=O
InChIInChI=1S/C22H29N9O2S/c1-27-18-17(19(32)28(2)22(27)33)30(20(23-18)29-12-8-3-4-9-13-29)14-15-34-21-24-25-26-31(21)16-10-6-5-7-11-16/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3
InChIKeyYMKTUBFVWSHZMN-UHFFFAOYSA-N
XLogP1.52
TPSA103.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-methyl-8-(4-phenylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 78374114
8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione
CID 74739298
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78378511
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78214777
(1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 22880220
3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
CID 62577666

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione (CID 78325772) is 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(N3CCCCCC3)N2CCSc2nnnn2-c2ccccc2)N(C)C1=O.
What is the InChIKey of 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is YMKTUBFVWSHZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O2S/c1-27-18-17(19(32)28(2)22(27)33)30(20(23-18)29-12-8-3-4-9-13-29)14-15-34-21-24-25-26-31(21)16-10-6-5-7-11-16/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3.
What are the key properties of 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione?
8-(azepan-1-yl)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 483.60 g/mol, XLogP of 1.52, 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)-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78325772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).