N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane)

C102H131N37O16 — CID 158221094

About N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane)

N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane) (PubChem CID 158221094) has the molecular formula C102H131N37O16 and a molecular weight of 2137.44 g/mol. Its IUPAC name is N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane).

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane)
• PubChem CID: 158221094
• Molecular Formula: C102H131N37O16
• Molecular Weight: 2137.44 g/mol
• Exact Mass: 2136.08
• IUPAC Name: N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane)
• 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.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC)[C@H]1N=[N+]=[N-].COC1[C@@H](N)[C@@H](COC(C)N(C(C)C)C(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.[3H]CC.[3H]CC.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CC)[C@H](N=[N+]=[N-])C1OC
• InChI: InChI=1S/C26H37N7O4.C20H20N8O4.C19H20N8O3.C19H22N6O3.C14H20N8O2.2C2H6/c1-15(2)33(16(3)4)17(5)36-12-19-20(27)22(35-6)26(37-19)32-14-30-21-23(28-13-29-24(21)32)31-25(34)18-10-8-7-9-11-18;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;1-3-12-13(20)15(27-2)19(28-12)25-10-23-14-16(21-9-22-17(14)25)24-18(26)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;2*1-2/h7-11,13-17,19-20,22,26H,12,27H2,1-6H3,(H,28,29,31,34);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);4-10,12-13,15,19H,3,20H2,1-2H3,(H,21,22,24,26);6-9,11,14H,4-5H2,1-3H3,(H,16,17,18);2*1-2H3/t17?,19-,20+,22?,26-;13-,14+,16?,20-;2*12-,13+,15?,19-;8-,9+,11?,14-;;/m11111../s1/i;;;;2T;2*1T
• InChIKey: GDGDZIVQFJOGAN-HTAITRAXSA-N
• XLogP: 14.92
• TPSA: 666.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2137.44
LogP ≤ 5	14.92
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 N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane)?

The IUPAC name of N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane) (CID 158221094) is N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane).

What is the SMILES notation for N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane)?

The canonical SMILES for N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane) 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.CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC)[C@H]1N=[N+]=[N-].COC1[C@@H](N)[C@@H](COC(C)N(C(C)C)C(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.[3H]CC.[3H]CC.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CC)[C@H](N=[N+]=[N-])C1OC.

What is the InChIKey of N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane)?

The InChIKey is GDGDZIVQFJOGAN-HTAITRAXSA-N. The full InChI is InChI=1S/C26H37N7O4.C20H20N8O4.C19H20N8O3.C19H22N6O3.C14H20N8O2.2C2H6/c1-15(2)33(16(3)4)17(5)36-12-19-20(27)22(35-6)26(37-19)32-14-30-21-23(28-13-29-24(21)32)31-25(34)18-10-8-7-9-11-18;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;1-3-12-13(20)15(27-2)19(28-12)25-10-23-14-16(21-9-22-17(14)25)24-18(26)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;2*1-2/h7-11,13-17,19-20,22,26H,12,27H2,1-6H3,(H,28,29,31,34);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);4-10,12-13,15,19H,3,20H2,1-2H3,(H,21,22,24,26);6-9,11,14H,4-5H2,1-3H3,(H,16,17,18);2*1-2H3/t17?,19-,20+,22?,26-;13-,14+,16?,20-;2*12-,13+,15?,19-;8-,9+,11?,14-;;/m11111../s1/i;;;;2T;2*1T.

What are the key properties of N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane)?

N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane) has a molecular weight of 2137.44 g/mol, XLogP of 14.92, 34 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5S)-4-amino-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-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;bis(tritioethane) is sourced from PubChem (CID 158221094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).