[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium

C24H35N10O18P3 — CID 136901646

IUPAC[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium
SMILESCO[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[P+]([O-])([O-])O[P+]([O-])([O-])OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OC
InChIInChI=1S/C24H35N10O18P3/c1-31-7-33(17-11(31)19(37)29-23(25)27-17)21-13(35)15(45-3)9(49-21)5-47-53(39,40)51-55(43,44)52-54(41,42)48-6-10-16(46-4)14(36)22(50-10)34-8-32(2)12-18(34)28-24(26)30-20(12)38/h7-10,13-16,21-22,35-36H,5-6H2,1-4H3,(H7-2,25,26,27,28,29,30,37,38,39,40,41,42,43,44)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
InChIKeyUZJVILTWOZGRKK-LAMCKDNKSA-N
MW844.52 g/mol
LogP-7.21
Rot. Bonds14

About [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium

[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium (PubChem CID 136901646) has the molecular formula C24H35N10O18P3 and a molecular weight of 844.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium
PubChem CID136901646
Molecular FormulaC24H35N10O18P3
Molecular Weight844.52 g/mol
Exact Mass844.13
IUPAC Name[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium
SMILESCO[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[P+]([O-])([O-])O[P+]([O-])([O-])OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OC
InChIInChI=1S/C24H35N10O18P3/c1-31-7-33(17-11(31)19(37)29-23(25)27-17)21-13(35)15(45-3)9(49-21)5-47-53(39,40)51-55(43,44)52-54(41,42)48-6-10-16(46-4)14(36)22(50-10)34-8-32(2)12-18(34)28-24(26)30-20(12)38/h7-10,13-16,21-22,35-36H,5-6H2,1-4H3,(H7-2,25,26,27,28,29,30,37,38,39,40,41,42,43,44)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
InChIKeyUZJVILTWOZGRKK-LAMCKDNKSA-N
XLogP-7.21
TPSA405.00 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.52
LogP ≤ 5-7.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium with MolForge

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Launch Full Analysis

Related Compounds

[(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,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 172878659
CID 136505360
CID 136505360
[(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
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
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-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170296410
[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methylaminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 170314928
[[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium?
The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium (CID 136901646) is [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium is CO[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[P+]([O-])([O-])O[P+]([O-])([O-])OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OC.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium?
The InChIKey is UZJVILTWOZGRKK-LAMCKDNKSA-N. The full InChI is InChI=1S/C24H35N10O18P3/c1-31-7-33(17-11(31)19(37)29-23(25)27-17)21-13(35)15(45-3)9(49-21)5-47-53(39,40)51-55(43,44)52-54(41,42)48-6-10-16(46-4)14(36)22(50-10)34-8-32(2)12-18(34)28-24(26)30-20(12)38/h7-10,13-16,21-22,35-36H,5-6H2,1-4H3,(H7-2,25,26,27,28,29,30,37,38,39,40,41,42,43,44)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium?
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium has a molecular weight of 844.52 g/mol, XLogP of -7.21, 14 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-dioxidophosphaniumyl]oxy-dioxidophosphanium is sourced from PubChem (CID 136901646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).