[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide

C94H106N30O22P2S2 — CID 165072184

About [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide

[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide (PubChem CID 165072184) has the molecular formula C94H106N30O22P2S2 and a molecular weight of 2134.15 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide
• PubChem CID: 165072184
• Molecular Formula: C94H106N30O22P2S2
• Molecular Weight: 2134.15 g/mol
• Exact Mass: 2132.70
• IUPAC Name: [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide
• SMILES: Cn1ccnc1S(=O)(=O)N=[N+]=[N-].[C-]#[N+]CCOP(=NS(=O)(=O)c1nccn1C)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(C)C)O[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(C)C)O[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(C)C
• InChI: InChI=1S/C47H53N14O11PS.C43H48N11O9P.C4H5N5O2S/c1-29(2)66-23-35-34(22-38(70-35)61-28-55-40-42(51-26-53-44(40)61)57-46(63)32-15-11-8-12-16-32)72-73(67-20-18-48-5,58-74(64,65)47-49-17-19-59(47)6)68-24-36-33(69-30(3)4)21-37(71-36)60-27-54-39-41(50-25-52-43(39)60)56-45(62)31-13-9-7-10-14-31;1-26(2)57-20-32-31(19-35(61-32)54-25-50-37-39(46-23-48-41(37)54)52-43(56)29-14-10-7-11-15-29)63-64(58-17-16-44-5)59-21-33-30(60-27(3)4)18-34(62-33)53-24-49-36-38(45-22-47-40(36)53)51-42(55)28-12-8-6-9-13-28;1-9-3-2-6-4(9)12(10,11)8-7-5/h7-17,19,25-30,33-38H,18,20-24H2,1-4,6H3,(H,50,52,56,62)(H,51,53,57,63);6-15,22-27,30-35H,16-21H2,1-4H3,(H,45,47,51,55)(H,46,48,52,56);2-3H,1H3/t33-,34-,35-,36-,37-,38-,73?;30-,31-,32-,33-,34-,35-,64?;/m11./s1
• InChIKey: SYJKWBZSOWQRKG-VEKKNFQASA-N
• XLogP: 13.32
• TPSA: 593.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 42
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2134.15
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide?

The IUPAC name of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide (CID 165072184) is [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide.

What is the SMILES notation for [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide?

The canonical SMILES for [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide is Cn1ccnc1S(=O)(=O)N=[N+]=[N-].[C-]#[N+]CCOP(=NS(=O)(=O)c1nccn1C)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(C)C)O[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(C)C)O[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(C)C.

What is the InChIKey of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide?

The InChIKey is SYJKWBZSOWQRKG-VEKKNFQASA-N. The full InChI is InChI=1S/C47H53N14O11PS.C43H48N11O9P.C4H5N5O2S/c1-29(2)66-23-35-34(22-38(70-35)61-28-55-40-42(51-26-53-44(40)61)57-46(63)32-15-11-8-12-16-32)72-73(67-20-18-48-5,58-74(64,65)47-49-17-19-59(47)6)68-24-36-33(69-30(3)4)21-37(71-36)60-27-54-39-41(50-25-52-43(39)60)56-45(62)31-13-9-7-10-14-31;1-26(2)57-20-32-31(19-35(61-32)54-25-50-37-39(46-23-48-41(37)54)52-43(56)29-14-10-7-11-15-29)63-64(58-17-16-44-5)59-21-33-30(60-27(3)4)18-34(62-33)53-24-49-36-38(45-22-47-40(36)53)51-42(55)28-12-8-6-9-13-28;1-9-3-2-6-4(9)12(10,11)8-7-5/h7-17,19,25-30,33-38H,18,20-24H2,1-4,6H3,(H,50,52,56,62)(H,51,53,57,63);6-15,22-27,30-35H,16-21H2,1-4H3,(H,45,47,51,55)(H,46,48,52,56);2-3H,1H3/t33-,34-,35-,36-,37-,38-,73?;30-,31-,32-,33-,34-,35-,64?;/m11./s1.

What are the key properties of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide?

[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide has a molecular weight of 2134.15 g/mol, XLogP of 13.32, 42 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide is sourced from PubChem (CID 165072184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).