[(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide

C102H127N37O16 — CID 161391457

About [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide

[(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 161391457) has the molecular formula C102H127N37O16 and a molecular weight of 2133.41 g/mol. Its IUPAC name is [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 161391457
• Molecular Formula: C102H127N37O16
• Molecular Weight: 2133.41 g/mol
• Exact Mass: 2132.05
• IUPAC Name: [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC(C)=O)[C@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC)[C@H]1N=[N+]=[N-].[3H]CCN[C@@H]1C(OC)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC.[3H]CCN[C@@H]1C(OC)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(C)N(C(C)C)C(C)C.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CC)[C@H](N=[N+]=[N-])C1OC
• InChI: InChI=1S/C28H41N7O4.C21H26N6O3.C20H20N8O4.C19H20N8O3.C14H20N8O2/c1-8-29-22-21(14-38-19(6)35(17(2)3)18(4)5)39-28(24(22)37-7)34-16-32-23-25(30-15-31-26(23)34)33-27(36)20-12-10-9-11-13-20;1-4-14-15(22-5-2)17(29-3)21(30-14)27-12-25-16-18(23-11-24-19(16)27)26-20(28)13-9-7-6-8-10-13;1-3-13-14(26-27-21)16(31-11(2)29)20(32-13)28-10-24-15-17(22-9-23-18(15)28)25-19(30)12-7-5-4-6-8-12;1-3-12-13(25-26-20)15(29-2)19(30-12)27-10-23-14-16(21-9-22-17(14)27)24-18(28)11-7-5-4-6-8-11;1-4-8-9(20-21-15)11(23-3)14(24-8)22-7-19-10-12(16-5-2)17-6-18-13(10)22/h9-13,15-19,21-22,24,28-29H,8,14H2,1-7H3,(H,30,31,33,36);6-12,14-15,17,21-22H,4-5H2,1-3H3,(H,23,24,26,28);4-10,13-14,16,20H,3H2,1-2H3,(H,22,23,25,30);4-10,12-13,15,19H,3H2,1-2H3,(H,21,22,24,28);6-9,11,14H,4-5H2,1-3H3,(H,16,17,18)/t19?,21-,22+,24?,28-;14-,15+,17?,21-;13-,14+,16?,20-;12-,13+,15?,19-;8-,9+,11?,14-/m11111/s1/i1T;2T;;;2T
• InChIKey: VTASJSKHOXRFRI-XNDQJFBHSA-N
• XLogP: 14.17
• TPSA: 638.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 40
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2133.41
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide (CID 161391457) is [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide is CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC(C)=O)[C@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC)[C@H]1N=[N+]=[N-].[3H]CCN[C@@H]1C(OC)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CC.[3H]CCN[C@@H]1C(OC)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(C)N(C(C)C)C(C)C.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CC)[C@H](N=[N+]=[N-])C1OC.

What is the InChIKey of [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is VTASJSKHOXRFRI-XNDQJFBHSA-N. The full InChI is InChI=1S/C28H41N7O4.C21H26N6O3.C20H20N8O4.C19H20N8O3.C14H20N8O2/c1-8-29-22-21(14-38-19(6)35(17(2)3)18(4)5)39-28(24(22)37-7)34-16-32-23-25(30-15-31-26(23)34)33-27(36)20-12-10-9-11-13-20;1-4-14-15(22-5-2)17(29-3)21(30-14)27-12-25-16-18(23-11-24-19(16)27)26-20(28)13-9-7-6-8-10-13;1-3-13-14(26-27-21)16(31-11(2)29)20(32-13)28-10-24-15-17(22-9-23-18(15)28)25-19(30)12-7-5-4-6-8-12;1-3-12-13(25-26-20)15(29-2)19(30-12)27-10-23-14-16(21-9-22-17(14)27)24-18(28)11-7-5-4-6-8-11;1-4-8-9(20-21-15)11(23-3)14(24-8)22-7-19-10-12(16-5-2)17-6-18-13(10)22/h9-13,15-19,21-22,24,28-29H,8,14H2,1-7H3,(H,30,31,33,36);6-12,14-15,17,21-22H,4-5H2,1-3H3,(H,23,24,26,28);4-10,13-14,16,20H,3H2,1-2H3,(H,22,23,25,30);4-10,12-13,15,19H,3H2,1-2H3,(H,21,22,24,28);6-9,11,14H,4-5H2,1-3H3,(H,16,17,18)/t19?,21-,22+,24?,28-;14-,15+,17?,21-;13-,14+,16?,20-;12-,13+,15?,19-;8-,9+,11?,14-/m11111/s1/i1T;2T;;;2T.

What are the key properties of [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide?

[(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 2133.41 g/mol, XLogP of 14.17, 40 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 161391457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).