[[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate

C33H46N15O24P4+ — CID 171447596

About [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate

[[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 171447596) has the molecular formula C33H46N15O24P4+ and a molecular weight of 1160.71 g/mol. Its IUPAC name is [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 171447596
• Molecular Formula: C33H46N15O24P4+
• Molecular Weight: 1160.71 g/mol
• Exact Mass: 1160.18
• IUPAC Name: [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate
• SMILES: COC[C@@H](O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)[C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@]12CO[C@@H](C1O)[C@H]([n+]1cn(C)c3c(=O)[nH]c(N)nc31)O2)n1cnc2c(N)ncnc21
• InChI: InChI=1S/C33H45N15O24P4/c1-45-12-48(26-18(45)28(53)44-32(36)42-26)30-21-22(51)33(70-30,7-63-21)8-67-75(58,59)72-76(60,61)71-74(56,57)65-4-13(68-15(6-62-2)46-10-39-16-23(34)37-9-38-24(16)46)3-64-73(54,55)66-5-14-19(49)20(50)29(69-14)47-11-40-17-25(47)41-31(35)43-27(17)52/h9-15,19-22,29-30,49-51H,3-8H2,1-2H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/p+1/t13-,14+,15+,19-,20?,21-,22?,29+,30+,33+/m0/s1
• InChIKey: YAKLKFHBOFZMTI-FEIXZADTSA-O
• XLogP: -4.05
• TPSA: 551.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.71
LogP ≤ 5	-4.05
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 [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate (CID 171447596) is [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate is COC[C@@H](O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)[C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@]12CO[C@@H](C1O)[C@H]([n+]1cn(C)c3c(=O)[nH]c(N)nc31)O2)n1cnc2c(N)ncnc21.

What is the InChIKey of [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is YAKLKFHBOFZMTI-FEIXZADTSA-O. The full InChI is InChI=1S/C33H45N15O24P4/c1-45-12-48(26-18(45)28(53)44-32(36)42-26)30-21-22(51)33(70-30,7-63-21)8-67-75(58,59)72-76(60,61)71-74(56,57)65-4-13(68-15(6-62-2)46-10-39-16-23(34)37-9-38-24(16)46)3-64-73(54,55)66-5-14-19(49)20(50)29(69-14)47-11-40-17-25(47)41-31(35)43-27(17)52/h9-15,19-22,29-30,49-51H,3-8H2,1-2H3,(H11-,34,35,36,37,38,41,42,43,44,52,53,54,55,56,57,58,59,60,61)/p+1/t13-,14+,15+,19-,20?,21-,22?,29+,30+,33+/m0/s1.

What are the key properties of [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate?

[[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1160.71 g/mol, XLogP of -4.05, 23 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] [[(2S)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]propoxy]-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 171447596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).