N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)

C165H222N30O30S6 — CID 159687049

About N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)

N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) (PubChem CID 159687049) has the molecular formula C165H222N30O30S6 and a molecular weight of 3298.17 g/mol. Its IUPAC name is N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene).

Molecular Properties

• Compound Name: N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)
• PubChem CID: 159687049
• Molecular Formula: C165H222N30O30S6
• Molecular Weight: 3298.17 g/mol
• Exact Mass: 3295.51
• IUPAC Name: N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)
• SMILES: CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CN(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1
• InChI: InChI=1S/3C31H31N2O.C24H42N8O6S.C23H40N8O6S.C22H38N8O6S.3CH4O3S/c3*1-2-8-20(9-3-1)27-25-18-21-10-4-14-32-16-6-12-23(28(21)32)30(25)34-31-24-13-7-17-33-15-5-11-22(29(24)33)19-26(27)31;1-4-12-31(2)14-16-19(34)20(35)23(38-16)32-15-28-18-21(25)29-24(30-22(18)32)27-11-10-26-17(33)9-7-5-6-8-13-39(3,36)37;1-4-30(2)13-15-18(33)19(34)22(37-15)31-14-27-17-20(24)28-23(29-21(17)31)26-11-10-25-16(32)9-7-5-6-8-12-38(3,35)36;1-29(2)12-14-17(32)18(33)21(36-14)30-13-26-16-19(23)27-22(28-20(16)30)25-10-9-24-15(31)8-6-4-5-7-11-37(3,34)35;3*1-5(2,3)4/h3*1-3,8-9,18-19H,4-7,10-17H2;15-16,19-20,23,34-35H,4-14H2,1-3H3,(H,26,33)(H3,25,27,29,30);14-15,18-19,22,33-34H,4-13H2,1-3H3,(H,25,32)(H3,24,26,28,29);13-14,17-18,21,32-33H,4-12H2,1-3H3,(H,24,31)(H3,23,25,27,28);3*1H3,(H,2,3,4)/q3*+1;;;;;;/p-3/t;;;16-,19-,20-,23-;15-,18-,19-,22-;14-,17-,18-,21-;;;/m...111.../s1
• InChIKey: RZRJRFUENVDCEO-DAMLYXKESA-K
• XLogP: 8.36
• TPSA: 811.50 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 54
• Rotatable Bonds: 48
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3298.17
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)?

The IUPAC name of N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) (CID 159687049) is N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene).

What is the SMILES notation for N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)?

The canonical SMILES for N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) is CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CCN(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CN(C)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1.

What is the InChIKey of N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)?

The InChIKey is RZRJRFUENVDCEO-DAMLYXKESA-K. The full InChI is InChI=1S/3C31H31N2O.C24H42N8O6S.C23H40N8O6S.C22H38N8O6S.3CH4O3S/c3*1-2-8-20(9-3-1)27-25-18-21-10-4-14-32-16-6-12-23(28(21)32)30(25)34-31-24-13-7-17-33-15-5-11-22(29(24)33)19-26(27)31;1-4-12-31(2)14-16-19(34)20(35)23(38-16)32-15-28-18-21(25)29-24(30-22(18)32)27-11-10-26-17(33)9-7-5-6-8-13-39(3,36)37;1-4-30(2)13-15-18(33)19(34)22(37-15)31-14-27-17-20(24)28-23(29-21(17)31)26-11-10-25-16(32)9-7-5-6-8-12-38(3,35)36;1-29(2)12-14-17(32)18(33)21(36-14)30-13-26-16-19(23)27-22(28-20(16)30)25-10-9-24-15(31)8-6-4-5-7-11-37(3,34)35;3*1-5(2,3)4/h3*1-3,8-9,18-19H,4-7,10-17H2;15-16,19-20,23,34-35H,4-14H2,1-3H3,(H,26,33)(H3,25,27,29,30);14-15,18-19,22,33-34H,4-13H2,1-3H3,(H,25,32)(H3,24,26,28,29);13-14,17-18,21,32-33H,4-12H2,1-3H3,(H,24,31)(H3,23,25,27,28);3*1H3,(H,2,3,4)/q3*+1;;;;;;/p-3/t;;;16-,19-,20-,23-;15-,18-,19-,22-;14-,17-,18-,21-;;;/m...111.../s1.

What are the key properties of N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)?

N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) has a molecular weight of 3298.17 g/mol, XLogP of 8.36, 48 rotatable bonds, 15 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene) is sourced from PubChem (CID 159687049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).