[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium

C44H79F2N11O23P4+2 — CID 161138974

IUPAC[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium
SMILESCC[NH+](CC)CC.COOPP(=O)([OH2+])POOC.CO[C@]1(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.[3H]CCNc1nc2c(ncn2[C@@H]2O[C@@](CO)(OC)[C@@H](O)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C23H35FN5O12P.C13H18FN5O5.C6H15N.C2H9O6P3/c1-21(2,3)18(32)36-10-39-42(34,40-11-37-19(33)22(4,5)6)38-8-23(35-7)14(30)12(24)17(41-23)29-9-26-13-15(29)27-20(25)28-16(13)31;1-3-15-12-17-9-7(10(22)18-12)16-5-19(9)11-6(14)8(21)13(4-20,23-2)24-11;1-4-7(5-2)6-3;1-5-7-9-11(3,4)10-8-6-2/h9,12,14,17,30H,8,10-11H2,1-7H3,(H3,25,27,28,31);5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18,22);4-6H2,1-3H3;9-10H,1-2H3,(H,3,4)/p+2/t12-,14+,17-,23-;6-,8+,11-,13-;;/m11../s1/i;1T;;
InChIKeyUNEIDXBNYQFDGR-KIZGHAJISA-P
MW1294.07 g/mol
LogP1.73
Rot. Bonds26

About [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium

[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium (PubChem CID 161138974) has the molecular formula C44H79F2N11O23P4+2 and a molecular weight of 1294.07 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium
PubChem CID161138974
Molecular FormulaC44H79F2N11O23P4+2
Molecular Weight1294.07 g/mol
Exact Mass1293.43
IUPAC Name[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium
SMILESCC[NH+](CC)CC.COOPP(=O)([OH2+])POOC.CO[C@]1(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.[3H]CCNc1nc2c(ncn2[C@@H]2O[C@@](CO)(OC)[C@@H](O)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C23H35FN5O12P.C13H18FN5O5.C6H15N.C2H9O6P3/c1-21(2,3)18(32)36-10-39-42(34,40-11-37-19(33)22(4,5)6)38-8-23(35-7)14(30)12(24)17(41-23)29-9-26-13-15(29)27-20(25)28-16(13)31;1-3-15-12-17-9-7(10(22)18-12)16-5-19(9)11-6(14)8(21)13(4-20,23-2)24-11;1-4-7(5-2)6-3;1-5-7-9-11(3,4)10-8-6-2/h9,12,14,17,30H,8,10-11H2,1-7H3,(H3,25,27,28,31);5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18,22);4-6H2,1-3H3;9-10H,1-2H3,(H,3,4)/p+2/t12-,14+,17-,23-;6-,8+,11-,13-;;/m11../s1/i;1T;;
InChIKeyUNEIDXBNYQFDGR-KIZGHAJISA-P
XLogP1.73
TPSA441.49 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.07
LogP ≤ 51.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 158932638
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium
CID 157299929
2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137282428
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 137058007
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxy-3,3-dimethyloxolan-2-yl]-1H-purin-6-one
CID 137282437
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane
CID 160904307
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 136987269
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 140503718
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136994272
[[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 174068123

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium?
The IUPAC name of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium (CID 161138974) is [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium is CC[NH+](CC)CC.COOPP(=O)([OH2+])POOC.CO[C@]1(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.[3H]CCNc1nc2c(ncn2[C@@H]2O[C@@](CO)(OC)[C@@H](O)[C@H]2F)c(=O)[nH]1.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium?
The InChIKey is UNEIDXBNYQFDGR-KIZGHAJISA-P. The full InChI is InChI=1S/C23H35FN5O12P.C13H18FN5O5.C6H15N.C2H9O6P3/c1-21(2,3)18(32)36-10-39-42(34,40-11-37-19(33)22(4,5)6)38-8-23(35-7)14(30)12(24)17(41-23)29-9-26-13-15(29)27-20(25)28-16(13)31;1-3-15-12-17-9-7(10(22)18-12)16-5-19(9)11-6(14)8(21)13(4-20,23-2)24-11;1-4-7(5-2)6-3;1-5-7-9-11(3,4)10-8-6-2/h9,12,14,17,30H,8,10-11H2,1-7H3,(H3,25,27,28,31);5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18,22);4-6H2,1-3H3;9-10H,1-2H3,(H,3,4)/p+2/t12-,14+,17-,23-;6-,8+,11-,13-;;/m11../s1/i;1T;;.
What are the key properties of [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium?
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium has a molecular weight of 1294.07 g/mol, XLogP of 1.73, 26 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium is sourced from PubChem (CID 161138974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).