3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C20H30N7O4P — CID 88553016

About 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 88553016) has the molecular formula C20H30N7O4P and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 88553016
• Molecular Formula: C20H30N7O4P
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.22
• IUPAC Name: 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: [2H]C[C@H]1O[C@@H](n2ccc(-n3cncn3)nc2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C20H30N7O4P/c1-14(2)27(15(3)4)32(29-10-6-8-21)31-17-11-19(30-16(17)5)25-9-7-18(24-20(25)28)26-13-22-12-23-26/h7,9,12-17,19H,6,10-11H2,1-5H3/t16-,17?,19-,32?/m1/s1/i5D
• InChIKey: OYTRXMFJWHXBHI-YCOAYACFSA-N
• XLogP: 2.79
• TPSA: 120.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 88553016) is 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is [2H]C[C@H]1O[C@@H](n2ccc(-n3cncn3)nc2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is OYTRXMFJWHXBHI-YCOAYACFSA-N. The full InChI is InChI=1S/C20H30N7O4P/c1-14(2)27(15(3)4)32(29-10-6-8-21)31-17-11-19(30-16(17)5)25-9-7-18(24-20(25)28)26-13-22-12-23-26/h7,9,12-17,19H,6,10-11H2,1-5H3/t16-,17?,19-,32?/m1/s1/i5D.

What are the key properties of 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 464.49 g/mol, XLogP of 2.79, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,5R)-2-(deuteriomethyl)-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 88553016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).