N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide

C28H37FN7O5P — CID 158314216

About N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide (PubChem CID 158314216) has the molecular formula C28H37FN7O5P and a molecular weight of 601.62 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide
• PubChem CID: 158314216
• Molecular Formula: C28H37FN7O5P
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.26
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide
• SMILES: [C-]#[N+]CCOP(O[C@H]1[C@@H](OC)[C@H](n2cnc3c(NC(=O)c4ccccc4)nc(F)nc32)O[C@@H]1CC)N(C(C)C)C(C)C
• InChI: InChI=1S/C28H37FN7O5P/c1-8-20-22(41-42(39-15-14-30-6)36(17(2)3)18(4)5)23(38-7)27(40-20)35-16-31-21-24(33-28(29)34-25(21)35)32-26(37)19-12-10-9-11-13-19/h9-13,16-18,20,22-23,27H,8,14-15H2,1-5,7H3,(H,32,33,34,37)/t20-,22-,23-,27-,42?/m1/s1
• InChIKey: GOBCSFLHXNWFKJ-JXADKLCLSA-N
• XLogP: 5.21
• TPSA: 117.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	5.21
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide (CID 158314216) is N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide is [C-]#[N+]CCOP(O[C@H]1[C@@H](OC)[C@H](n2cnc3c(NC(=O)c4ccccc4)nc(F)nc32)O[C@@H]1CC)N(C(C)C)C(C)C.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide?

The InChIKey is GOBCSFLHXNWFKJ-JXADKLCLSA-N. The full InChI is InChI=1S/C28H37FN7O5P/c1-8-20-22(41-42(39-15-14-30-6)36(17(2)3)18(4)5)23(38-7)27(40-20)35-16-31-21-24(33-28(29)34-25(21)35)32-26(37)19-12-10-9-11-13-19/h9-13,16-18,20,22-23,27H,8,14-15H2,1-5,7H3,(H,32,33,34,37)/t20-,22-,23-,27-,42?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide has a molecular weight of 601.62 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide is sourced from PubChem (CID 158314216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).