3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione

C23H29N9O2S — CID 4554732

IUPAC3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)CSc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C23H29N9O2S/c1-15-9-11-30(12-10-15)21-24-19-18(20(33)25-22(34)29(19)3)31(21)13-16(2)14-35-23-26-27-28-32(23)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,25,33,34)
InChIKeyUJTBNWQANRAKFT-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.06
Rot. Bonds7

About 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione

3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 4554732) has the molecular formula C23H29N9O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID4554732
Molecular FormulaC23H29N9O2S
Molecular Weight495.61 g/mol
Exact Mass495.22
IUPAC Name3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)CSc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C23H29N9O2S/c1-15-9-11-30(12-10-15)21-24-19-18(20(33)25-22(34)29(19)3)31(21)13-16(2)14-35-23-26-27-28-32(23)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,25,33,34)
InChIKeyUJTBNWQANRAKFT-UHFFFAOYSA-N
XLogP2.06
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione (CID 4554732) is 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione is CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)CSc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is UJTBNWQANRAKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O2S/c1-15-9-11-30(12-10-15)21-24-19-18(20(33)25-22(34)29(19)3)31(21)13-16(2)14-35-23-26-27-28-32(23)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,25,33,34).
What are the key properties of 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 495.61 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 4554732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).