methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate

C17H30N3O8P — CID 101386492

About methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate

methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate (PubChem CID 101386492) has the molecular formula C17H30N3O8P and a molecular weight of 435.41 g/mol. Its IUPAC name is methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate
• PubChem CID: 101386492
• Molecular Formula: C17H30N3O8P
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.18
• IUPAC Name: methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate
• SMILES: COC(=O)c1cn(C[C@@H]2OC(C)(C)O[C@H]2[C@@H](O)P(=O)(OC(C)C)OC(C)C)nn1
• InChI: InChI=1S/C17H30N3O8P/c1-10(2)27-29(23,28-11(3)4)16(22)14-13(25-17(5,6)26-14)9-20-8-12(18-19-20)15(21)24-7/h8,10-11,13-14,16,22H,9H2,1-7H3/t13-,14+,16-/m0/s1
• InChIKey: RGRWOBWDPOQBPH-LZWOXQAQSA-N
• XLogP: 1.95
• TPSA: 131.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate?

The IUPAC name of methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate (CID 101386492) is methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate.

What is the SMILES notation for methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate?

The canonical SMILES for methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(C[C@@H]2OC(C)(C)O[C@H]2[C@@H](O)P(=O)(OC(C)C)OC(C)C)nn1.

What is the InChIKey of methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate?

The InChIKey is RGRWOBWDPOQBPH-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H30N3O8P/c1-10(2)27-29(23,28-11(3)4)16(22)14-13(25-17(5,6)26-14)9-20-8-12(18-19-20)15(21)24-7/h8,10-11,13-14,16,22H,9H2,1-7H3/t13-,14+,16-/m0/s1.

What are the key properties of methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate?

methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate has a molecular weight of 435.41 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[(4S,5R)-5-[(S)-di(propan-2-yloxy)phosphoryl-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 101386492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).