[(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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide

C100H110N26O22P2S2 — CID 165105638

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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide

[(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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide (PubChem CID 165105638) has the molecular formula C100H110N26O22P2S2 and a molecular weight of 2154.22 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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide.

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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide
• PubChem CID: 165105638
• Molecular Formula: C100H110N26O22P2S2
• Molecular Weight: 2154.22 g/mol
• Exact Mass: 2152.72
• 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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide
• SMILES: [C-]#[N+]CCOP(=NS(=O)(=O)Cc1ccccc1)(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.[N-]=[N+]=NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C50H55N12O11PS.C43H48N11O9P.C7H7N3O2S/c1-32(2)67-25-39-38(24-42(71-39)62-31-57-44-46(53-29-55-48(44)62)59-50(64)36-19-13-8-14-20-36)73-74(68-22-21-51-5,60-75(65,66)27-34-15-9-6-10-16-34)69-26-40-37(70-33(3)4)23-41(72-40)61-30-56-43-45(52-28-54-47(43)61)58-49(63)35-17-11-7-12-18-35;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;8-9-10-13(11,12)6-7-4-2-1-3-5-7/h6-20,28-33,37-42H,21-27H2,1-4H3,(H,52,54,58,63)(H,53,55,59,64);6-15,22-27,30-35H,16-21H2,1-4H3,(H,45,47,51,55)(H,46,48,52,56);1-5H,6H2/t37-,38-,39-,40-,41-,42-,74?;30-,31-,32-,33-,34-,35-,64?;/m11./s1
• InChIKey: ZBOBXGRXPSSIHO-OFWSAHGDSA-N
• XLogP: 16.13
• TPSA: 558.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 44
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2154.22
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide?

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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide (CID 165105638) 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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide.

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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide?

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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide is [C-]#[N+]CCOP(=NS(=O)(=O)Cc1ccccc1)(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.[N-]=[N+]=NS(=O)(=O)Cc1ccccc1.

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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide?

The InChIKey is ZBOBXGRXPSSIHO-OFWSAHGDSA-N. The full InChI is InChI=1S/C50H55N12O11PS.C43H48N11O9P.C7H7N3O2S/c1-32(2)67-25-39-38(24-42(71-39)62-31-57-44-46(53-29-55-48(44)62)59-50(64)36-19-13-8-14-20-36)73-74(68-22-21-51-5,60-75(65,66)27-34-15-9-6-10-16-34)69-26-40-37(70-33(3)4)23-41(72-40)61-30-56-43-45(52-28-54-47(43)61)58-49(63)35-17-11-7-12-18-35;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;8-9-10-13(11,12)6-7-4-2-1-3-5-7/h6-20,28-33,37-42H,21-27H2,1-4H3,(H,52,54,58,63)(H,53,55,59,64);6-15,22-27,30-35H,16-21H2,1-4H3,(H,45,47,51,55)(H,46,48,52,56);1-5H,6H2/t37-,38-,39-,40-,41-,42-,74?;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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide?

[(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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide has a molecular weight of 2154.22 g/mol, XLogP of 16.13, 44 rotatable bonds, 4 hydrogen bond donors, and 38 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-benzylsulfonylimino-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-phenylmethanesulfonamide is sourced from PubChem (CID 165105638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).