3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C18H19N3O7 — CID 146327166

About 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 146327166) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 146327166
• Molecular Formula: C18H19N3O7
• Molecular Weight: 389.36 g/mol
• Exact Mass: 389.12
• IUPAC Name: 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: C#C/C=C\c1c(Cn2c(=O)ccn(C3OC(CO)C(O)C3O)c2=O)noc1C
• InChI: InChI=1S/C18H19N3O7/c1-3-4-5-11-10(2)28-19-12(11)8-21-14(23)6-7-20(18(21)26)17-16(25)15(24)13(9-22)27-17/h1,4-7,13,15-17,22,24-25H,8-9H2,2H3/b5-4-
• InChIKey: KMVBTQOIDBYIHH-PLNGDYQASA-N
• XLogP: -1.39
• TPSA: 139.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.36
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 146327166) is 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#C/C=C\c1c(Cn2c(=O)ccn(C3OC(CO)C(O)C3O)c2=O)noc1C.

What is the InChIKey of 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is KMVBTQOIDBYIHH-PLNGDYQASA-N. The full InChI is InChI=1S/C18H19N3O7/c1-3-4-5-11-10(2)28-19-12(11)8-21-14(23)6-7-20(18(21)26)17-16(25)15(24)13(9-22)27-17/h1,4-7,13,15-17,22,24-25H,8-9H2,2H3/b5-4-.

What are the key properties of 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 389.36 g/mol, XLogP of -1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1,2-oxazol-3-yl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 146327166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).