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

C32H46N15O24P4+ — CID 171447588

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

[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 171447588) has the molecular formula C32H46N15O24P4+ and a molecular weight of 1148.70 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 171447588
• Molecular Formula: C32H46N15O24P4+
• Molecular Weight: 1148.70 g/mol
• Exact Mass: 1148.18
• IUPAC Name: [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: COC1[C@@H](OP(=O)(O)OC[C@H](CO)O[C@H](CO)n2cnc3c(=O)[nH]c(N)nc32)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C32H45N15O24P4/c1-44-11-47(26-18(44)28(53)43-32(35)41-26)29-20(51)19(50)13(67-29)6-64-73(56,57)70-75(60,61)71-74(58,59)65-7-14-21(22(62-2)30(68-14)46-10-38-16-23(33)36-8-37-24(16)46)69-72(54,55)63-5-12(3-48)66-15(4-49)45-9-39-17-25(45)40-31(34)42-27(17)52/h8-15,19-22,29-30,48-51H,3-7H2,1-2H3,(H11-,33,34,35,36,37,40,41,42,43,52,53,54,55,56,57,58,59,60,61)/p+1/t12-,13+,14+,15+,19?,20-,21-,22?,29+,30+/m0/s1
• InChIKey: DFECLDJFJJQOFX-UEFBORPGSA-O
• XLogP: -4.46
• TPSA: 562.21 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.70
LogP ≤ 5	-4.46
H-Bond Donors ≤ 5	13
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,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 171447588) is [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is COC1[C@@H](OP(=O)(O)OC[C@H](CO)O[C@H](CO)n2cnc3c(=O)[nH]c(N)nc32)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)O[C@H]1n1cnc2c(N)ncnc21.

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

The InChIKey is DFECLDJFJJQOFX-UEFBORPGSA-O. The full InChI is InChI=1S/C32H45N15O24P4/c1-44-11-47(26-18(44)28(53)43-32(35)41-26)29-20(51)19(50)13(67-29)6-64-73(56,57)70-75(60,61)71-74(58,59)65-7-14-21(22(62-2)30(68-14)46-10-38-16-23(33)36-8-37-24(16)46)69-72(54,55)63-5-12(3-48)66-15(4-49)45-9-39-17-25(45)40-31(34)42-27(17)52/h8-15,19-22,29-30,48-51H,3-7H2,1-2H3,(H11-,33,34,35,36,37,40,41,42,43,52,53,54,55,56,57,58,59,60,61)/p+1/t12-,13+,14+,15+,19?,20-,21-,22?,29+,30+/m0/s1.

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

[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1148.70 g/mol, XLogP of -4.46, 23 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 171447588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).