[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate

C33H58N8O24P5S3+ — CID 165073561

IUPAC[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate
SMILESCOC1C(C)OC(COP(O)(=S)OC2C(COP(O)(=S)OCCCCc3cn(CCOP(=O)(O)OP(=O)(O)OP(O)(=S)OCC4OC([n+]5cn(C)c6c(=O)[nH]c(N)nc65)C(O)C4O)nn3)OC(C)C2OC)C1O
InChIInChI=1S/C33H57N8O24P5S3/c1-17-27(53-4)25(43)21(60-17)14-58-69(51,72)63-29-22(61-18(2)28(29)54-5)15-57-68(50,71)56-10-7-6-8-19-12-40(38-37-19)9-11-55-66(46,47)64-67(48,49)65-70(52,73)59-13-20-24(42)26(44)32(62-20)41-16-39(3)23-30(41)35-33(34)36-31(23)45/h12,16-18,20-22,24-29,32,42-44H,6-11,13-15H2,1-5H3,(H7-,34,35,36,45,46,47,48,49,50,51,52,71,72,73)/p+1
InChIKeyTXVKQEOXDOZTRB-UHFFFAOYSA-O
MW1201.93 g/mol
LogP-1.32
Rot. Bonds28

About [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate

[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate (PubChem CID 165073561) has the molecular formula C33H58N8O24P5S3+ and a molecular weight of 1201.93 g/mol. Its IUPAC name is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate
PubChem CID165073561
Molecular FormulaC33H58N8O24P5S3+
Molecular Weight1201.93 g/mol
Exact Mass1201.14
IUPAC Name[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate
SMILESCOC1C(C)OC(COP(O)(=S)OC2C(COP(O)(=S)OCCCCc3cn(CCOP(=O)(O)OP(=O)(O)OP(O)(=S)OCC4OC([n+]5cn(C)c6c(=O)[nH]c(N)nc65)C(O)C4O)nn3)OC(C)C2OC)C1O
InChIInChI=1S/C33H57N8O24P5S3/c1-17-27(53-4)25(43)21(60-17)14-58-69(51,72)63-29-22(61-18(2)28(29)54-5)15-57-68(50,71)56-10-7-6-8-19-12-40(38-37-19)9-11-55-66(46,47)64-67(48,49)65-70(52,73)59-13-20-24(42)26(44)32(62-20)41-16-39(3)23-30(41)35-33(34)36-31(23)45/h12,16-18,20-22,24-29,32,42-44H,6-11,13-15H2,1-5H3,(H7-,34,35,36,45,46,47,48,49,50,51,52,71,72,73)/p+1
InChIKeyTXVKQEOXDOZTRB-UHFFFAOYSA-O
XLogP-1.32
TPSA427.26 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.93
LogP ≤ 5-1.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 137169158
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinothioyl] hydrogen phosphate
CID 138403146
[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[1-[2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]triazol-4-yl]phosphinic acid
CID 152825214
[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 137150186
CID 136505360
CID 136505360
2-[2-[[(2S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 148734821
azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 159947609
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 137136090
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 176810938
[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-[[[[[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] propan-2-yl hydrogen phosphate
CID 140917500
[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135849827
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphanyl hydrogen phosphate
CID 135566448

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate?
The IUPAC name of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate (CID 165073561) is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate.
What is the SMILES notation for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate?
The canonical SMILES for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate is COC1C(C)OC(COP(O)(=S)OC2C(COP(O)(=S)OCCCCc3cn(CCOP(=O)(O)OP(=O)(O)OP(O)(=S)OCC4OC([n+]5cn(C)c6c(=O)[nH]c(N)nc65)C(O)C4O)nn3)OC(C)C2OC)C1O.
What is the InChIKey of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate?
The InChIKey is TXVKQEOXDOZTRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H57N8O24P5S3/c1-17-27(53-4)25(43)21(60-17)14-58-69(51,72)63-29-22(61-18(2)28(29)54-5)15-57-68(50,71)56-10-7-6-8-19-12-40(38-37-19)9-11-55-66(46,47)64-67(48,49)65-70(52,73)59-13-20-24(42)26(44)32(62-20)41-16-39(3)23-30(41)35-33(34)36-31(23)45/h12,16-18,20-22,24-29,32,42-44H,6-11,13-15H2,1-5H3,(H7-,34,35,36,45,46,47,48,49,50,51,52,71,72,73)/p+1.
What are the key properties of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate?
[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate has a molecular weight of 1201.93 g/mol, XLogP of -1.32, 28 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[2-[4-[4-[hydroxy-[[3-[hydroxy-[(3-hydroxy-4-methoxy-5-methyloxolan-2-yl)methoxy]phosphinothioyl]oxy-4-methoxy-5-methyloxolan-2-yl]methoxy]phosphinothioyl]oxybutyl]triazol-1-yl]ethoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 165073561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).