5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione

C12H15N5O6 — CID 123806664

About 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione

5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 123806664) has the molecular formula C12H15N5O6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione
• PubChem CID: 123806664
• Molecular Formula: C12H15N5O6
• Molecular Weight: 325.28 g/mol
• Exact Mass: 325.10
• IUPAC Name: 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione
• SMILES: O=c1[nH]c(Cc2cn[nH]n2)c(C2OC(CO)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C12H15N5O6/c18-3-6-8(19)9(20)10(23-6)7-5(1-4-2-13-17-16-4)14-12(22)15-11(7)21/h2,6,8-10,18-20H,1,3H2,(H,13,16,17)(H2,14,15,21,22)
• InChIKey: DFKIDMZFMBZIDM-UHFFFAOYSA-N
• XLogP: -3.07
• TPSA: 177.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	325.28
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione (CID 123806664) is 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(Cc2cn[nH]n2)c(C2OC(CO)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione?

The InChIKey is DFKIDMZFMBZIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O6/c18-3-6-8(19)9(20)10(23-6)7-5(1-4-2-13-17-16-4)14-12(22)15-11(7)21/h2,6,8-10,18-20H,1,3H2,(H,13,16,17)(H2,14,15,21,22).

What are the key properties of 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione?

5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 325.28 g/mol, XLogP of -3.07, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 123806664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).