[(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

C36H51N16O23P4+ — CID 170336638

About [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

[(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (PubChem CID 170336638) has the molecular formula C36H51N16O23P4+ and a molecular weight of 1199.79 g/mol. Its IUPAC name is [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• PubChem CID: 170336638
• Molecular Formula: C36H51N16O23P4+
• Molecular Weight: 1199.79 g/mol
• Exact Mass: 1199.23
• IUPAC Name: [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• SMILES: CNC(=O)CC[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O
• InChI: InChI=1S/C36H50N16O23P4/c1-40-17(53)5-4-13-14(71-32(21(13)54)52-12-49(2)20-29(52)46-36(39)48-31(20)58)6-69-77(61,62)74-79(65,66)75-78(63,64)70-8-16-25(24(67-3)34(73-16)50-10-43-18-26(37)41-9-42-27(18)50)76(59,60)68-7-15-22(55)23(56)33(72-15)51-11-44-19-28(51)45-35(38)47-30(19)57/h9-16,21-25,32-34,54-56H,4-8H2,1-3H3,(H12-,37,38,39,40,41,42,45,46,47,48,53,57,58,59,60,61,62,63,64,65,66)/p+1/t13-,14-,15-,16?,21-,22-,23-,24-,25-,32?,33-,34-/m1/s1
• InChIKey: OGXCXLHFTCPBOO-HMAJDGTLSA-O
• XLogP: -3.86
• TPSA: 561.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.79
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

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 [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The IUPAC name of [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 170336638) is [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

What is the SMILES notation for [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The canonical SMILES for [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is CNC(=O)CC[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O.

What is the InChIKey of [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The InChIKey is OGXCXLHFTCPBOO-HMAJDGTLSA-O. The full InChI is InChI=1S/C36H50N16O23P4/c1-40-17(53)5-4-13-14(71-32(21(13)54)52-12-49(2)20-29(52)46-36(39)48-31(20)58)6-69-77(61,62)74-79(65,66)75-78(63,64)70-8-16-25(24(67-3)34(73-16)50-10-43-18-26(37)41-9-42-27(18)50)76(59,60)68-7-15-22(55)23(56)33(72-15)51-11-44-19-28(51)45-35(38)47-30(19)57/h9-16,21-25,32-34,54-56H,4-8H2,1-3H3,(H12-,37,38,39,40,41,42,45,46,47,48,53,57,58,59,60,61,62,63,64,65,66)/p+1/t13-,14-,15-,16?,21-,22-,23-,24-,25-,32?,33-,34-/m1/s1.

What are the key properties of [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

[(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 1199.79 g/mol, XLogP of -3.86, 21 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[3-(methylamino)-3-oxopropyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 170336638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).