2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)

C40H77N13O20P4 — CID 135857446

About 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)

2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine) (PubChem CID 135857446) has the molecular formula C40H77N13O20P4 and a molecular weight of 1184.02 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine).

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)
• PubChem CID: 135857446
• Molecular Formula: C40H77N13O20P4
• Molecular Weight: 1184.02 g/mol
• Exact Mass: 1183.44
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
• InChI: InChI=1S/C22H32N10O20P4.3C6H15N/c1-30-5-32(16-10(30)18(38)29-22(24)27-16)20-14(36)12(34)8(50-20)3-48-56(45,46)52-54(41,42)6-53(39,40)51-55(43,44)47-2-7-11(33)13(35)19(49-7)31-4-25-9-15(31)26-21(23)28-17(9)37;3*1-4-7(5-2)6-3/h4-5,7-8,11-14,19-20,33-36H,2-3,6H2,1H3,(H9-,23,24,26,27,28,29,37,38,39,40,41,42,43,44,45,46);3*4-6H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-;;;/m1.../s1
• InChIKey: GMZHIECFPNTWMK-JJCYRVQFSA-N
• XLogP: -0.49
• TPSA: 468.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.02
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine) (CID 135857446) is 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine).

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)?

The InChIKey is GMZHIECFPNTWMK-JJCYRVQFSA-N. The full InChI is InChI=1S/C22H32N10O20P4.3C6H15N/c1-30-5-32(16-10(30)18(38)29-22(24)27-16)20-14(36)12(34)8(50-20)3-48-56(45,46)52-54(41,42)6-53(39,40)51-55(43,44)47-2-7-11(33)13(35)19(49-7)31-4-25-9-15(31)26-21(23)28-17(9)37;3*1-4-7(5-2)6-3/h4-5,7-8,11-14,19-20,33-36H,2-3,6H2,1H3,(H9-,23,24,26,27,28,29,37,38,39,40,41,42,43,44,45,46);3*4-6H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-;;;/m1.../s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine)?

2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine) has a molecular weight of 1184.02 g/mol, XLogP of -0.49, 23 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;tris(N,N-diethylethanamine) is sourced from PubChem (CID 135857446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).