3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C30H46N5O7PSi — CID 123981330

About 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 123981330) has the molecular formula C30H46N5O7PSi and a molecular weight of 647.79 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 123981330
• Molecular Formula: C30H46N5O7PSi
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.29
• IUPAC Name: 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cc3c(nc2=O)Nc2ccccc2O3)O[C@@H]1CO
• InChI: InChI=1S/C30H46N5O7PSi/c1-19(2)35(20(3)4)43(38-16-12-15-31)41-25-24(18-36)40-28(26(25)42-44(8,9)30(5,6)7)34-17-23-27(33-29(34)37)32-21-13-10-11-14-22(21)39-23/h10-11,13-14,17,19-20,24-26,28,36H,12,16,18H2,1-9H3,(H,32,33,37)/t24-,25+,26?,28-,43?/m1/s1
• InChIKey: OOZFFUDCBPGKCH-OBMRQNJOSA-N
• XLogP: 6.03
• TPSA: 140.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 123981330) is 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cc3c(nc2=O)Nc2ccccc2O3)O[C@@H]1CO.

What is the InChIKey of 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is OOZFFUDCBPGKCH-OBMRQNJOSA-N. The full InChI is InChI=1S/C30H46N5O7PSi/c1-19(2)35(20(3)4)43(38-16-12-15-31)41-25-24(18-36)40-28(26(25)42-44(8,9)30(5,6)7)34-17-23-27(33-29(34)37)32-21-13-10-11-14-22(21)39-23/h10-11,13-14,17,19-20,24-26,28,36H,12,16,18H2,1-9H3,(H,32,33,37)/t24-,25+,26?,28-,43?/m1/s1.

What are the key properties of 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 647.79 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 123981330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).