(2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate

C97H127N29O21 — CID 160922349

About (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate

(2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate (PubChem CID 160922349) has the molecular formula C97H127N29O21 and a molecular weight of 2035.26 g/mol. Its IUPAC name is (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate.

Molecular Properties

• Compound Name: (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate
• PubChem CID: 160922349
• Molecular Formula: C97H127N29O21
• Molecular Weight: 2035.26 g/mol
• Exact Mass: 2033.98
• IUPAC Name: (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate
• SMILES: COC(=O)[C@H](CC[C@H](CCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC(C)=O)[C@H]1OC(C)=O)NC(C)=O.NC(=O)[C@@H](N)CC[C@@H](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1O)NCc1ccccc1.NC(=O)[C@@H](N)CC[C@H](CCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1O.NC(=O)[C@@H](N)CC[C@H](N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1O
• InChI: InChI=1S/C37H42N6O9.C23H31N7O4.C22H30N8O4.C15H24N8O4/c1-22(44)41-28(37(48)49-4)18-17-26(16-15-25-11-7-5-8-12-25)19-29-31(50-23(2)45)32(51-24(3)46)36(52-29)43-21-40-30-33(38-20-39-34(30)43)42-35(47)27-13-9-6-10-14-27;24-15(21(26)33)9-8-14(7-6-13-4-2-1-3-5-13)10-16-18(31)19(32)23(34-16)30-12-29-17-20(25)27-11-28-22(17)30;23-14(20(25)33)7-6-13(26-9-12-4-2-1-3-5-12)8-15-17(31)18(32)22(34-15)30-11-29-16-19(24)27-10-28-21(16)30;16-6(1-2-7(17)13(19)26)3-8-10(24)11(25)15(27-8)23-5-22-9-12(18)20-4-21-14(9)23/h5-14,20-21,26,28-29,31-32,36H,15-19H2,1-4H3,(H,41,44)(H,38,39,42,47);1-5,11-12,14-16,18-19,23,31-32H,6-10,24H2,(H2,26,33)(H2,25,27,28);1-5,10-11,13-15,17-18,22,26,31-32H,6-9,23H2,(H2,25,33)(H2,24,27,28);4-8,10-11,15,24-25H,1-3,16-17H2,(H2,19,26)(H2,18,20,21)/t26-,28-,29+,31-,32?,36+;14-,15-,16+,18-,19?,23+;13-,14-,15+,17-,18?,22+;6-,7-,8+,10-,11?,15+/m0000/s1
• InChIKey: SSERONOWJDTQEJ-ZESTUJKVSA-N
• XLogP: 0.70
• TPSA: 793.24 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 45
• Rotatable Bonds: 42
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.26
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate?

The IUPAC name of (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate (CID 160922349) is (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate.

What is the SMILES notation for (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate?

The canonical SMILES for (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate is COC(=O)[C@H](CC[C@H](CCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC(C)=O)[C@H]1OC(C)=O)NC(C)=O.NC(=O)[C@@H](N)CC[C@@H](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1O)NCc1ccccc1.NC(=O)[C@@H](N)CC[C@H](CCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1O.NC(=O)[C@@H](N)CC[C@H](N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1O.

What is the InChIKey of (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate?

The InChIKey is SSERONOWJDTQEJ-ZESTUJKVSA-N. The full InChI is InChI=1S/C37H42N6O9.C23H31N7O4.C22H30N8O4.C15H24N8O4/c1-22(44)41-28(37(48)49-4)18-17-26(16-15-25-11-7-5-8-12-25)19-29-31(50-23(2)45)32(51-24(3)46)36(52-29)43-21-40-30-33(38-20-39-34(30)43)42-35(47)27-13-9-6-10-14-27;24-15(21(26)33)9-8-14(7-6-13-4-2-1-3-5-13)10-16-18(31)19(32)23(34-16)30-12-29-17-20(25)27-11-28-22(17)30;23-14(20(25)33)7-6-13(26-9-12-4-2-1-3-5-12)8-15-17(31)18(32)22(34-15)30-11-29-16-19(24)27-10-28-21(16)30;16-6(1-2-7(17)13(19)26)3-8-10(24)11(25)15(27-8)23-5-22-9-12(18)20-4-21-14(9)23/h5-14,20-21,26,28-29,31-32,36H,15-19H2,1-4H3,(H,41,44)(H,38,39,42,47);1-5,11-12,14-16,18-19,23,31-32H,6-10,24H2,(H2,26,33)(H2,25,27,28);1-5,10-11,13-15,17-18,22,26,31-32H,6-9,23H2,(H2,25,33)(H2,24,27,28);4-8,10-11,15,24-25H,1-3,16-17H2,(H2,19,26)(H2,18,20,21)/t26-,28-,29+,31-,32?,36+;14-,15-,16+,18-,19?,23+;13-,14-,15+,17-,18?,22+;6-,7-,8+,10-,11?,15+/m0000/s1.

What are the key properties of (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate?

(2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate has a molecular weight of 2035.26 g/mol, XLogP of 0.70, 42 rotatable bonds, 19 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-amino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(benzylamino)hexanamide;(2S,5S)-2-amino-5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-phenylheptanamide;(2S,5S)-2,5-diamino-6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanamide;methyl (2S,5S)-2-acetamido-5-[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-7-phenylheptanoate is sourced from PubChem (CID 160922349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).