3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

C21H35N4O5P — CID 58689689

About 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 58689689) has the molecular formula C21H35N4O5P and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• PubChem CID: 58689689
• Molecular Formula: C21H35N4O5P
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.23
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• SMILES: COC[C@H]1O[C@@H](n2ccc(C)nc2=O)[C@@H](C)C1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C21H35N4O5P/c1-14(2)25(15(3)4)31(28-12-8-10-22)30-19-17(6)20(29-18(19)13-27-7)24-11-9-16(5)23-21(24)26/h9,11,14-15,17-20H,8,12-13H2,1-7H3/t17-,18+,19?,20+,31?/m0/s1
• InChIKey: OYPPEFZQCCEFDS-HONPTQBJSA-N
• XLogP: 3.39
• TPSA: 98.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (CID 58689689) is 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is COC[C@H]1O[C@@H](n2ccc(C)nc2=O)[C@@H](C)C1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The InChIKey is OYPPEFZQCCEFDS-HONPTQBJSA-N. The full InChI is InChI=1S/C21H35N4O5P/c1-14(2)25(15(3)4)31(28-12-8-10-22)30-19-17(6)20(29-18(19)13-27-7)24-11-9-16(5)23-21(24)26/h9,11,14-15,17-20H,8,12-13H2,1-7H3/t17-,18+,19?,20+,31?/m0/s1.

What are the key properties of 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 454.51 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 58689689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).