N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C44H49N6O5P — CID 118705342

About N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 118705342) has the molecular formula C44H49N6O5P and a molecular weight of 772.89 g/mol. Its IUPAC name is N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 118705342
• Molecular Formula: C44H49N6O5P
• Molecular Weight: 772.89 g/mol
• Exact Mass: 772.35
• IUPAC Name: N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: [C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C44H49N6O5P/c1-32(2)50(33(3)4)56(53-29-27-45-5)54-31-39-38(30-41(55-39)49-28-26-40(47-43(49)52)46-42(51)34-18-10-6-11-19-34)48-44(35-20-12-7-13-21-35,36-22-14-8-15-23-36)37-24-16-9-17-25-37/h6-26,28,32-33,38-39,41,48H,27,29-31H2,1-4H3,(H,46,47,51,52)/t38-,39+,41+,56?/m0/s1
• InChIKey: ASVMQOBVCKMCOW-LEYPHQFNSA-N
• XLogP: 8.03
• TPSA: 111.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.89
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 118705342) is N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is [C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(C)C)C(C)C.

What is the InChIKey of N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is ASVMQOBVCKMCOW-LEYPHQFNSA-N. The full InChI is InChI=1S/C44H49N6O5P/c1-32(2)50(33(3)4)56(53-29-27-45-5)54-31-39-38(30-41(55-39)49-28-26-40(47-43(49)52)46-42(51)34-18-10-6-11-19-34)48-44(35-20-12-7-13-21-35,36-22-14-8-15-23-36)37-24-16-9-17-25-37/h6-26,28,32-33,38-39,41,48H,27,29-31H2,1-4H3,(H,46,47,51,52)/t38-,39+,41+,56?/m0/s1.

What are the key properties of N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 772.89 g/mol, XLogP of 8.03, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 118705342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).