N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide

C29H39F2N8O6P — CID 155054005

About N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 155054005) has the molecular formula C29H39F2N8O6P and a molecular weight of 664.65 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 155054005
• Molecular Formula: C29H39F2N8O6P
• Molecular Weight: 664.65 g/mol
• Exact Mass: 664.27
• IUPAC Name: N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: COCC(F)(F)O[C@@H]1[C@H](N)[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C29H39F2N8O6P/c1-18(2)39(19(3)4)46(42-13-9-12-32)43-14-21-22(33)24(45-29(30,31)15-41-5)28(44-21)38-17-36-23-25(34-16-35-26(23)38)37-27(40)20-10-7-6-8-11-20/h6-8,10-11,16-19,21-22,24,28H,9,13-15,33H2,1-5H3,(H,34,35,37,40)/t21-,22-,24-,28-,46?/m1/s1
• InChIKey: LKPQDBWJLVOCPH-DMEOWBCQSA-N
• XLogP: 4.22
• TPSA: 171.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide (CID 155054005) is N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide is COCC(F)(F)O[C@@H]1[C@H](N)[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.

What is the InChIKey of N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is LKPQDBWJLVOCPH-DMEOWBCQSA-N. The full InChI is InChI=1S/C29H39F2N8O6P/c1-18(2)39(19(3)4)46(42-13-9-12-32)43-14-21-22(33)24(45-29(30,31)15-41-5)28(44-21)38-17-36-23-25(34-16-35-26(23)38)37-27(40)20-10-7-6-8-11-20/h6-8,10-11,16-19,21-22,24,28H,9,13-15,33H2,1-5H3,(H,34,35,37,40)/t21-,22-,24-,28-,46?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 664.65 g/mol, XLogP of 4.22, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 155054005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).