tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol

C144H204F6N42O42P6+6 — CID 161468232

IUPACtris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol
SMILESOc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21
InChIInChI=1S/6C18H28FN7O6P.6C6H6O/c6*1-8(2)31-15(28)9(3)25-33(29)30-6-10-12(27)18(4,19)16(32-10)26-7-22-11-13(21-5)23-17(20)24-14(11)26;6*7-6-4-2-1-3-5-6/h6*7-10,12,16,27H,6H2,1-5H3,(H,25,29)(H3,20,21,23,24);6*1-5,7H/q6*+1;;;;;;/t3*9-,10+,12+,16+,18+;3*9-,10-,12-,16-,18-;;;;;;/m000111....../s1/i6*4D3;;;;;;
InChIKeyPVBYFTDWYSFFBS-RLJKQDITSA-N
MW3513.41 g/mol
LogP14.60
Rot. Bonds60

About tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol

tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol (PubChem CID 161468232) has the molecular formula C144H204F6N42O42P6+6 and a molecular weight of 3513.41 g/mol. Its IUPAC name is tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol.

Molecular Properties

Compound Nametris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol
PubChem CID161468232
Molecular FormulaC144H204F6N42O42P6+6
Molecular Weight3513.41 g/mol
Exact Mass3511.45
IUPAC Nametris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol
SMILESOc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21
InChIInChI=1S/6C18H28FN7O6P.6C6H6O/c6*1-8(2)31-15(28)9(3)25-33(29)30-6-10-12(27)18(4,19)16(32-10)26-7-22-11-13(21-5)23-17(20)24-14(11)26;6*7-6-4-2-1-3-5-6/h6*7-10,12,16,27H,6H2,1-5H3,(H,25,29)(H3,20,21,23,24);6*1-5,7H/q6*+1;;;;;;/t3*9-,10+,12+,16+,18+;3*9-,10-,12-,16-,18-;;;;;;/m000111....../s1/i6*4D3;;;;;;
InChIKeyPVBYFTDWYSFFBS-RLJKQDITSA-N
XLogP14.60
TPSA1175.82 Ų
H-Bond Donors30
H-Bond Acceptors78
Rotatable Bonds60
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003513.41
LogP ≤ 514.60
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1078

Analyze tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol with MolForge

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Related Compounds

pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol
CID 159838272
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium
CID 139294658
propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 170654951
propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177077028
propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177077005
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 155655538
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate
CID 134222729
propan-2-yl (2R)-2-[[[(3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 170654957
propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 170654956
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166015773
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 155229140
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166015967

Frequently Asked Questions

What is the IUPAC name of tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol?
The IUPAC name of tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol (CID 161468232) is tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol.
What is the SMILES notation for tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol?
The canonical SMILES for tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol is Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO[P+](=O)N[C@H](C)C(=O)OC(C)C)O[C@H]1n1cnc2c(NC)nc(N)nc21.
What is the InChIKey of tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol?
The InChIKey is PVBYFTDWYSFFBS-RLJKQDITSA-N. The full InChI is InChI=1S/6C18H28FN7O6P.6C6H6O/c6*1-8(2)31-15(28)9(3)25-33(29)30-6-10-12(27)18(4,19)16(32-10)26-7-22-11-13(21-5)23-17(20)24-14(11)26;6*7-6-4-2-1-3-5-6/h6*7-10,12,16,27H,6H2,1-5H3,(H,25,29)(H3,20,21,23,24);6*1-5,7H/q6*+1;;;;;;/t3*9-,10+,12+,16+,18+;3*9-,10-,12-,16-,18-;;;;;;/m000111....../s1/i6*4D3;;;;;;.
What are the key properties of tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol?
tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol has a molecular weight of 3513.41 g/mol, XLogP of 14.60, 60 rotatable bonds, 30 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol is sourced from PubChem (CID 161468232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).