N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C27H38N5O6P — CID 170290421

About N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 170290421) has the molecular formula C27H38N5O6P and a molecular weight of 559.60 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 170290421
• Molecular Formula: C27H38N5O6P
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.26
• IUPAC Name: N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C27H38N5O6P/c1-7-21-23(38-39(36-17-11-15-28)32(18(2)3)19(4)5)24(35-6)26(37-21)31-16-14-22(30-27(31)34)29-25(33)20-12-9-8-10-13-20/h8-10,12-14,16,18-19,21,23-24,26H,7,11,17H2,1-6H3,(H,29,30,33,34)/t21-,23-,24-,26-,39?/m1/s1
• InChIKey: SLMMGADGPHJFKZ-SNWGJHAESA-N
• XLogP: 4.48
• TPSA: 127.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
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 N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 170290421) is N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is SLMMGADGPHJFKZ-SNWGJHAESA-N. The full InChI is InChI=1S/C27H38N5O6P/c1-7-21-23(38-39(36-17-11-15-28)32(18(2)3)19(4)5)24(35-6)26(37-21)31-16-14-22(30-27(31)34)29-25(33)20-12-9-8-10-13-20/h8-10,12-14,16,18-19,21,23-24,26H,7,11,17H2,1-6H3,(H,29,30,33,34)/t21-,23-,24-,26-,39?/m1/s1.

What are the key properties of N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 559.60 g/mol, XLogP of 4.48, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 170290421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).