1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione

C17H31N3O7P+ — CID 66651519

About 1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione

1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione (PubChem CID 66651519) has the molecular formula C17H31N3O7P+ and a molecular weight of 420.42 g/mol. Its IUPAC name is 1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione.

Molecular Properties

• Compound Name: 1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
• PubChem CID: 66651519
• Molecular Formula: C17H31N3O7P+
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.19
• IUPAC Name: 1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
• SMILES: COP(=O)(N(C(C)C)C(C)C)[N+]1([C@H]2C[C@H](O)[C@@H](CO)O2)C=C(C)C(=O)NC1=O
• InChI: InChI=1S/C17H30N3O7P/c1-10(2)19(11(3)4)28(25,26-6)20(8-12(5)16(23)18-17(20)24)15-7-13(22)14(9-21)27-15/h8,10-11,13-15,21-22H,7,9H2,1-6H3/p+1/t13-,14+,15+,20?,28?/m0/s1
• InChIKey: SABBBIJJWPFAPM-KVSRKSAPSA-O
• XLogP: 1.30
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione (CID 66651519) is 1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-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-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?

The canonical SMILES for 1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione is COP(=O)(N(C(C)C)C(C)C)[N+]1([C@H]2C[C@H](O)[C@@H](CO)O2)C=C(C)C(=O)NC1=O.

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

The InChIKey is SABBBIJJWPFAPM-KVSRKSAPSA-O. The full InChI is InChI=1S/C17H30N3O7P/c1-10(2)19(11(3)4)28(25,26-6)20(8-12(5)16(23)18-17(20)24)15-7-13(22)14(9-21)27-15/h8,10-11,13-15,21-22H,7,9H2,1-6H3/p+1/t13-,14+,15+,20?,28?/m0/s1.

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

1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione has a molecular weight of 420.42 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 66651519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).