sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide

C74H93F6N17NaO16P — CID 163750397

About sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide

sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide (PubChem CID 163750397) has the molecular formula C74H93F6N17NaO16P and a molecular weight of 1644.61 g/mol. Its IUPAC name is sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide.

Molecular Properties

• Compound Name: sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide
• PubChem CID: 163750397
• Molecular Formula: C74H93F6N17NaO16P
• Molecular Weight: 1644.61 g/mol
• Exact Mass: 1643.65
• IUPAC Name: sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide
• SMILES: C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(F)(F)COC)[C@@H]1C.COCC(F)(F)O[C@@H]1[C@H](C)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(F)(F)COC)[C@@H]1C)N(C(C)C)C(C)C.[Na+].[OH-]
• InChI: InChI=1S/C30H40F2N7O6P.C22H25F2N5O4.C21H23F2N5O5.CH4.Na.H2O/c1-19(2)39(20(3)4)46(42-14-13-33-6)43-15-23-21(5)25(45-30(31,32)16-41-7)29(44-23)38-18-36-24-26(34-17-35-27(24)38)37-28(40)22-11-9-8-10-12-22;1-4-15-13(2)17(33-22(23,24)10-31-3)21(32-15)29-12-27-16-18(25-11-26-19(16)29)28-20(30)14-8-6-5-7-9-14;1-12-14(8-29)32-20(16(12)33-21(22,23)9-31-2)28-11-26-15-17(24-10-25-18(15)28)27-19(30)13-6-4-3-5-7-13;;;/h8-12,17-21,23,25,29H,13-16H2,1-5,7H3,(H,34,35,37,40);5-9,11-13,15,17,21H,4,10H2,1-3H3,(H,25,26,28,30);3-7,10-12,14,16,20,29H,8-9H2,1-2H3,(H,24,25,27,30);1H4;;1H2/q;;;;+1;/p-1/t21-,23-,25-,29-,46?;13-,15-,17-,21-;12-,14-,16-,20-;;;/m111.../s1
• InChIKey: LPMKOUKNQWTLIM-UWMWGVQASA-M
• XLogP: 8.87
• TPSA: 377.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.61
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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 sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide?

The IUPAC name of sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide (CID 163750397) is sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide.

What is the SMILES notation for sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide?

The canonical SMILES for sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide is C.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(F)(F)COC)[C@@H]1C.COCC(F)(F)O[C@@H]1[C@H](C)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(F)(F)COC)[C@@H]1C)N(C(C)C)C(C)C.[Na+].[OH-].

What is the InChIKey of sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide?

The InChIKey is LPMKOUKNQWTLIM-UWMWGVQASA-M. The full InChI is InChI=1S/C30H40F2N7O6P.C22H25F2N5O4.C21H23F2N5O5.CH4.Na.H2O/c1-19(2)39(20(3)4)46(42-14-13-33-6)43-15-23-21(5)25(45-30(31,32)16-41-7)29(44-23)38-18-36-24-26(34-17-35-27(24)38)37-28(40)22-11-9-8-10-12-22;1-4-15-13(2)17(33-22(23,24)10-31-3)21(32-15)29-12-27-16-18(25-11-26-19(16)29)28-20(30)14-8-6-5-7-9-14;1-12-14(8-29)32-20(16(12)33-21(22,23)9-31-2)28-11-26-15-17(24-10-25-18(15)28)27-19(30)13-6-4-3-5-7-13;;;/h8-12,17-21,23,25,29H,13-16H2,1-5,7H3,(H,34,35,37,40);5-9,11-13,15,17,21H,4,10H2,1-3H3,(H,25,26,28,30);3-7,10-12,14,16,20,29H,8-9H2,1-2H3,(H,24,25,27,30);1H4;;1H2/q;;;;+1;/p-1/t21-,23-,25-,29-,46?;13-,15-,17-,21-;12-,14-,16-,20-;;;/m111.../s1.

What are the key properties of sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide?

sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide has a molecular weight of 1644.61 g/mol, XLogP of 8.87, 32 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-3-(1,1-difluoro-2-methoxyethoxy)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;methane;hydroxide is sourced from PubChem (CID 163750397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).