3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile

C18H22N7O8P — CID 177194994

About 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile

3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile (PubChem CID 177194994) has the molecular formula C18H22N7O8P and a molecular weight of 495.39 g/mol. Its IUPAC name is 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile
• PubChem CID: 177194994
• Molecular Formula: C18H22N7O8P
• Molecular Weight: 495.39 g/mol
• Exact Mass: 495.13
• IUPAC Name: 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile
• SMILES: COC1C(O)C(Cn2cc(P(=O)(OCCC#N)OCCC#N)nn2)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N7O8P/c1-30-16-15(27)12(33-17(16)25-7-4-13(26)21-18(25)28)10-24-11-14(22-23-24)34(29,31-8-2-5-19)32-9-3-6-20/h4,7,11-12,15-17,27H,2-3,8-10H2,1H3,(H,21,26,28)
• InChIKey: MRWBXEHWACOJKF-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 207.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.39
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile?

The IUPAC name of 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile (CID 177194994) is 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile.

What is the SMILES notation for 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile?

The canonical SMILES for 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile is COC1C(O)C(Cn2cc(P(=O)(OCCC#N)OCCC#N)nn2)OC1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile?

The InChIKey is MRWBXEHWACOJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N7O8P/c1-30-16-15(27)12(33-17(16)25-7-4-13(26)21-18(25)28)10-24-11-14(22-23-24)34(29,31-8-2-5-19)32-9-3-6-20/h4,7,11-12,15-17,27H,2-3,8-10H2,1H3,(H,21,26,28).

What are the key properties of 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile?

3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile has a molecular weight of 495.39 g/mol, XLogP of -1.22, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile is sourced from PubChem (CID 177194994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).