[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C33H46N15O24P4+ — CID 177096661

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

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 177096661) has the molecular formula C33H46N15O24P4+ and a molecular weight of 1163.73 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 177096661
• Molecular Formula: C33H46N15O24P4+
• Molecular Weight: 1163.73 g/mol
• Exact Mass: 1163.20
• IUPAC Name: [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: [2H]C([2H])([2H])O[C@@H]1C(O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)C1O
• InChI: InChI=1S/C33H45N15O24P4/c1-45-10-48(26-16(45)28(53)44-33(36)42-26)30-19(51)20(62-2)12(68-30)5-65-74(56,57)71-76(60,61)72-75(58,59)66-6-13-21(22(63-3)31(69-13)46-8-39-14-23(34)37-7-38-24(14)46)70-73(54,55)64-4-11-17(49)18(50)29(67-11)47-9-40-15-25(47)41-32(35)43-27(15)52/h7-13,17-22,29-31,49-51H,4-6H2,1-3H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/p+1/t11-,12-,13-,17?,18+,19?,20+,21?,22+,29-,30-,31-/m1/s1/i2D3
• InChIKey: QLKZOMAEOBMBOC-WULQZZDXSA-O
• XLogP: -4.06
• TPSA: 551.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.73
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

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

The IUPAC name of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 177096661) is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is [2H]C([2H])([2H])O[C@@H]1C(O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)C1O.

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

The InChIKey is QLKZOMAEOBMBOC-WULQZZDXSA-O. The full InChI is InChI=1S/C33H45N15O24P4/c1-45-10-48(26-16(45)28(53)44-33(36)42-26)30-19(51)20(62-2)12(68-30)5-65-74(56,57)71-76(60,61)72-75(58,59)66-6-13-21(22(63-3)31(69-13)46-8-39-14-23(34)37-7-38-24(14)46)70-73(54,55)64-4-11-17(49)18(50)29(67-11)47-9-40-15-25(47)41-32(35)43-27(15)52/h7-13,17-22,29-31,49-51H,4-6H2,1-3H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/p+1/t11-,12-,13-,17?,18+,19?,20+,21?,22+,29-,30-,31-/m1/s1/i2D3.

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

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1163.73 g/mol, XLogP of -4.06, 21 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 177096661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).