4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one

C14H20N6O5 — CID 123990345

About 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one (PubChem CID 123990345) has the molecular formula C14H20N6O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one
• PubChem CID: 123990345
• Molecular Formula: C14H20N6O5
• Molecular Weight: 352.35 g/mol
• Exact Mass: 352.15
• IUPAC Name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one
• SMILES: CC(C)n1cc(-c2cn(C3OC(CO)C(O)C3O)c(=O)nc2N)nn1
• InChI: InChI=1S/C14H20N6O5/c1-6(2)20-4-8(17-18-20)7-3-19(14(24)16-12(7)15)13-11(23)10(22)9(5-21)25-13/h3-4,6,9-11,13,21-23H,5H2,1-2H3,(H2,15,16,24)
• InChIKey: PUJMPFKLNFYZCG-UHFFFAOYSA-N
• XLogP: -1.72
• TPSA: 161.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.35
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one?

The IUPAC name of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one (CID 123990345) is 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one is CC(C)n1cc(-c2cn(C3OC(CO)C(O)C3O)c(=O)nc2N)nn1.

What is the InChIKey of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one?

The InChIKey is PUJMPFKLNFYZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O5/c1-6(2)20-4-8(17-18-20)7-3-19(14(24)16-12(7)15)13-11(23)10(22)9(5-21)25-13/h3-4,6,9-11,13,21-23H,5H2,1-2H3,(H2,15,16,24).

What are the key properties of 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one?

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one has a molecular weight of 352.35 g/mol, XLogP of -1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-propan-2-yltriazol-4-yl)pyrimidin-2-one is sourced from PubChem (CID 123990345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).