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

C35H51N13O28P5+ — CID 170298081

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

[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170298081) has the molecular formula C35H51N13O28P5+ and a molecular weight of 1256.73 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170298081
• Molecular Formula: C35H51N13O28P5+
• Molecular Weight: 1256.73 g/mol
• Exact Mass: 1256.16
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)OP(=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)[C@@H]2CC(=O)N(C)C)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C35H50N13O28P5/c1-44(2)19(50)7-14-15(70-31(22(14)51)48-13-45(3)21-29(48)42-34(37)43-30(21)54)8-68-78(58,59)74-80(62,63)76-81(64,65)75-79(60,61)69-10-17-25(26(66-4)33(72-17)47-12-40-20-27(36)38-11-39-28(20)47)73-77(56,57)67-9-16-23(52)24(53)32(71-16)46-6-5-18(49)41-35(46)55/h5-6,11-17,22-26,31-33,51-53H,7-10H2,1-4H3,(H10-,36,37,38,39,41,42,43,49,54,55,56,57,58,59,60,61,62,63,64,65)/p+1/t14-,15-,16-,17-,22-,23-,24-,25-,26-,31-,32-,33-/m1/s1
• InChIKey: SRRRCJSDKGJUSR-LHPYRFFLSA-O
• XLogP: -4.03
• TPSA: 574.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.73
LogP ≤ 5	-4.03
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 [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 170298081) is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)OP(=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)[C@@H]2CC(=O)N(C)C)O[C@H]1n1cnc2c(N)ncnc21.

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

The InChIKey is SRRRCJSDKGJUSR-LHPYRFFLSA-O. The full InChI is InChI=1S/C35H50N13O28P5/c1-44(2)19(50)7-14-15(70-31(22(14)51)48-13-45(3)21-29(48)42-34(37)43-30(21)54)8-68-78(58,59)74-80(62,63)76-81(64,65)75-79(60,61)69-10-17-25(26(66-4)33(72-17)47-12-40-20-27(36)38-11-39-28(20)47)73-77(56,57)67-9-16-23(52)24(53)32(71-16)46-6-5-18(49)41-35(46)55/h5-6,11-17,22-26,31-33,51-53H,7-10H2,1-4H3,(H10-,36,37,38,39,41,42,43,49,54,55,56,57,58,59,60,61,62,63,64,65)/p+1/t14-,15-,16-,17-,22-,23-,24-,25-,26-,31-,32-,33-/m1/s1.

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

[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1256.73 g/mol, XLogP of -4.03, 23 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170298081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).