8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione

C22H32N8O4 — CID 166327637

IUPAC8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione
SMILESCCCCCc1cn(CC2(O)CCN(C(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)CC2)nn1
InChIInChI=1S/C22H32N8O4/c1-3-4-5-6-15-13-30(27-26-15)14-22(34)9-11-29(12-10-22)17(31)8-7-16-23-18-19(24-16)28(2)21(33)25-20(18)32/h13,34H,3-12,14H2,1-2H3,(H,23,24)(H,25,32,33)
InChIKeyCAWXNCLHWXPACY-UHFFFAOYSA-N
MW472.55 g/mol
LogP0.26
Rot. Bonds9

About 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione

8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 166327637) has the molecular formula C22H32N8O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione
PubChem CID166327637
Molecular FormulaC22H32N8O4
Molecular Weight472.55 g/mol
Exact Mass472.25
IUPAC Name8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione
SMILESCCCCCc1cn(CC2(O)CCN(C(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)CC2)nn1
InChIInChI=1S/C22H32N8O4/c1-3-4-5-6-15-13-30(27-26-15)14-22(34)9-11-29(12-10-22)17(31)8-7-16-23-18-19(24-16)28(2)21(33)25-20(18)32/h13,34H,3-12,14H2,1-2H3,(H,23,24)(H,25,32,33)
InChIKeyCAWXNCLHWXPACY-UHFFFAOYSA-N
XLogP0.26
TPSA154.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione (CID 166327637) is 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione is CCCCCc1cn(CC2(O)CCN(C(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)CC2)nn1.
What is the InChIKey of 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is CAWXNCLHWXPACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O4/c1-3-4-5-6-15-13-30(27-26-15)14-22(34)9-11-29(12-10-22)17(31)8-7-16-23-18-19(24-16)28(2)21(33)25-20(18)32/h13,34H,3-12,14H2,1-2H3,(H,23,24)(H,25,32,33).
What are the key properties of 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione?
8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 472.55 g/mol, XLogP of 0.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-hydroxy-4-[(4-pentyltriazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 166327637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).