1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione

C15H25N2O7+ — CID 91278000

About 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione

1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione (PubChem CID 91278000) has the molecular formula C15H25N2O7+ and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
• PubChem CID: 91278000
• Molecular Formula: C15H25N2O7+
• Molecular Weight: 345.37 g/mol
• Exact Mass: 345.17
• IUPAC Name: 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
• SMILES: CC1=C[N+](CC(C)(CO)CO)([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
• InChI: InChI=1S/C15H24N2O7/c1-9-4-17(14(23)16-13(9)22,6-15(2,7-19)8-20)12-3-10(21)11(5-18)24-12/h4,10-12,18-21H,3,5-8H2,1-2H3/p+1/t10-,11+,12+,17?/m0/s1
• InChIKey: OQHIWDWEQLMMCM-GDSDYASOSA-O
• XLogP: -1.58
• TPSA: 136.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.37
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?

The IUPAC name of 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione (CID 91278000) is 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione.

What is the SMILES notation for 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?

The canonical SMILES for 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione is CC1=C[N+](CC(C)(CO)CO)([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O.

What is the InChIKey of 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?

The InChIKey is OQHIWDWEQLMMCM-GDSDYASOSA-O. The full InChI is InChI=1S/C15H24N2O7/c1-9-4-17(14(23)16-13(9)22,6-15(2,7-19)8-20)12-3-10(21)11(5-18)24-12/h4,10-12,18-21H,3,5-8H2,1-2H3/p+1/t10-,11+,12+,17?/m0/s1.

What are the key properties of 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?

1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione has a molecular weight of 345.37 g/mol, XLogP of -1.58, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 91278000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).