3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C19H31N4O7P — CID 118234225

About 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 118234225) has the molecular formula C19H31N4O7P and a molecular weight of 458.45 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 118234225
• Molecular Formula: C19H31N4O7P
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.19
• IUPAC Name: 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COC1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C19H31N4O7P/c1-12(2)23(13(3)4)31(28-10-6-8-20)30-17-16(27-5)14(11-24)29-18(17)22-9-7-15(25)21-19(22)26/h7,9,12-14,16-18,24H,6,10-11H2,1-5H3,(H,21,25,26)/t14-,16?,17+,18-,31?/m1/s1
• InChIKey: SOLMWJKGRLGSDV-PDBJKBKDSA-N
• XLogP: 1.10
• TPSA: 139.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 118234225) is 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COC1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is SOLMWJKGRLGSDV-PDBJKBKDSA-N. The full InChI is InChI=1S/C19H31N4O7P/c1-12(2)23(13(3)4)31(28-10-6-8-20)30-17-16(27-5)14(11-24)29-18(17)22-9-7-15(25)21-19(22)26/h7,9,12-14,16-18,24H,6,10-11H2,1-5H3,(H,21,25,26)/t14-,16?,17+,18-,31?/m1/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 458.45 g/mol, XLogP of 1.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 118234225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).