[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate

C26H36F3N8O15P2+ — CID 164890237

IUPAC[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESC[C@@H](c1cc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H35F3N8O15P2/c1-11(35(2)25(43)31-9-26(27,28)29)12-3-5-36(6-4-12)22-18(40)16(38)13(50-22)7-48-53(44,45)52-54(46,47)49-8-14-17(39)19(41)23(51-14)37-10-32-15-20(37)33-24(30)34-21(15)42/h3-6,10-11,13-14,16-19,22-23,38-41H,7-9H2,1-2H3,(H5-,30,31,33,34,42,43,44,45,46,47)/p+1/t11-,13+,14+,16+,17+,18+,19+,22+,23+/m0/s1
InChIKeyAXVQRIRSWQIBFH-NAZZXAPQSA-O
MW819.56 g/mol
LogP-1.56
Rot. Bonds13

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 164890237) has the molecular formula C26H36F3N8O15P2+ and a molecular weight of 819.56 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate
PubChem CID164890237
Molecular FormulaC26H36F3N8O15P2+
Molecular Weight819.56 g/mol
Exact Mass819.17
IUPAC Name[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESC[C@@H](c1cc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H35F3N8O15P2/c1-11(35(2)25(43)31-9-26(27,28)29)12-3-5-36(6-4-12)22-18(40)16(38)13(50-22)7-48-53(44,45)52-54(46,47)49-8-14-17(39)19(41)23(51-14)37-10-32-15-20(37)33-24(30)34-21(15)42/h3-6,10-11,13-14,16-19,22-23,38-41H,7-9H2,1-2H3,(H5-,30,31,33,34,42,43,44,45,46,47)/p+1/t11-,13+,14+,16+,17+,18+,19+,22+,23+/m0/s1
InChIKeyAXVQRIRSWQIBFH-NAZZXAPQSA-O
XLogP-1.56
TPSA327.48 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.56
LogP ≤ 5-1.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

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-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 164890237) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate is C[C@@H](c1cc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1)N(C)C(=O)NCC(F)(F)F.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is AXVQRIRSWQIBFH-NAZZXAPQSA-O. The full InChI is InChI=1S/C26H35F3N8O15P2/c1-11(35(2)25(43)31-9-26(27,28)29)12-3-5-36(6-4-12)22-18(40)16(38)13(50-22)7-48-53(44,45)52-54(46,47)49-8-14-17(39)19(41)23(51-14)37-10-32-15-20(37)33-24(30)34-21(15)42/h3-6,10-11,13-14,16-19,22-23,38-41H,7-9H2,1-2H3,(H5-,30,31,33,34,42,43,44,45,46,47)/p+1/t11-,13+,14+,16+,17+,18+,19+,22+,23+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 819.56 g/mol, XLogP of -1.56, 13 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(1S)-1-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]ethyl]pyridin-1-ium-1-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 164890237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).