3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one

C15H25N3O6 — CID 129144627

About 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one

3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one (PubChem CID 129144627) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one.

Molecular Properties

• Compound Name: 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one
• PubChem CID: 129144627
• Molecular Formula: C15H25N3O6
• Molecular Weight: 343.38 g/mol
• Exact Mass: 343.17
• IUPAC Name: 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one
• SMILES: CC(C)=CCNCC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(O)NC1=O
• InChI: InChI=1S/C15H25N3O6/c1-8(2)3-4-16-5-9-6-18(15(23)17-13(9)22)14-12(21)11(20)10(7-19)24-14/h3,6,10-12,14-16,19-21,23H,4-5,7H2,1-2H3,(H,17,22)/t10-,11?,12?,14-,15?/m1/s1
• InChIKey: ISLCKNHKXKCACR-VMXWRGAZSA-N
• XLogP: -2.43
• TPSA: 134.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.38
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one?

The IUPAC name of 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one (CID 129144627) is 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one.

What is the SMILES notation for 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one?

The canonical SMILES for 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one is CC(C)=CCNCC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(O)NC1=O.

What is the InChIKey of 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one?

The InChIKey is ISLCKNHKXKCACR-VMXWRGAZSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-8(2)3-4-16-5-9-6-18(15(23)17-13(9)22)14-12(21)11(20)10(7-19)24-14/h3,6,10-12,14-16,19-21,23H,4-5,7H2,1-2H3,(H,17,22)/t10-,11?,12?,14-,15?/m1/s1.

What are the key properties of 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one?

3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one has a molecular weight of 343.38 g/mol, XLogP of -2.43, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 129144627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).