8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione

C15H19N7O3 — CID 167883001

IUPAC8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cn(CC4CCOC4)nn3)nc21
InChIInChI=1S/C15H19N7O3/c1-2-4-22-13-11(14(23)18-15(22)24)16-12(17-13)10-7-21(20-19-10)6-9-3-5-25-8-9/h7,9H,2-6,8H2,1H3,(H,16,17)(H,18,23,24)
InChIKeyGDXUYEFEEKRLSM-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.12
Rot. Bonds5

About 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione

8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione (PubChem CID 167883001) has the molecular formula C15H19N7O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione
PubChem CID167883001
Molecular FormulaC15H19N7O3
Molecular Weight345.36 g/mol
Exact Mass345.15
IUPAC Name8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cn(CC4CCOC4)nn3)nc21
InChIInChI=1S/C15H19N7O3/c1-2-4-22-13-11(14(23)18-15(22)24)16-12(17-13)10-7-21(20-19-10)6-9-3-5-25-8-9/h7,9H,2-6,8H2,1H3,(H,16,17)(H,18,23,24)
InChIKeyGDXUYEFEEKRLSM-UHFFFAOYSA-N
XLogP0.12
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione (CID 167883001) is 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cn(CC4CCOC4)nn3)nc21.
What is the InChIKey of 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione?
The InChIKey is GDXUYEFEEKRLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O3/c1-2-4-22-13-11(14(23)18-15(22)24)16-12(17-13)10-7-21(20-19-10)6-9-3-5-25-8-9/h7,9H,2-6,8H2,1H3,(H,16,17)(H,18,23,24).
What are the key properties of 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione?
8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 345.36 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 167883001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).