[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C36H57F3N15O34P9 — CID 157228297

IUPAC[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@]1(C)F.C[C@@]1(F)C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ccnc21.C[C@@]1(F)C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C13H21FN5O12P3.C12H18FN4O11P3.C11H18FN6O11P3/c1-3-27-10-8-9(17-12(15)18-10)19(6-16-8)11-13(2,14)4-7(29-11)5-28-33(23,24)31-34(25,26)30-32(20,21)22;1-12(13)4-7(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-11(12)17-6-16-9-8(14)2-3-15-10(9)17;1-11(12)2-5(3-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(11)18-4-15-6-7(13)16-10(14)17-8(6)18/h6-7,11H,3-5H2,1-2H3,(H,23,24)(H,25,26)(H2,15,17,18)(H2,20,21,22);2-3,6-7,11H,4-5H2,1H3,(H2,14,15)(H,21,22)(H,23,24)(H2,18,19,20);4-5,9H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H4,13,14,16,17)/t7-,11+,13+;7-,11+,12+;5-,9+,11+/m000/s1
InChIKeyATUQLUHZWJYSJJ-WLAQLUEZSA-N
MW1579.68 g/mol
LogP2.89
Rot. Bonds26

About [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 157228297) has the molecular formula C36H57F3N15O34P9 and a molecular weight of 1579.68 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID157228297
Molecular FormulaC36H57F3N15O34P9
Molecular Weight1579.68 g/mol
Exact Mass1579.08
IUPAC Name[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@]1(C)F.C[C@@]1(F)C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ccnc21.C[C@@]1(F)C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C13H21FN5O12P3.C12H18FN4O11P3.C11H18FN6O11P3/c1-3-27-10-8-9(17-12(15)18-10)19(6-16-8)11-13(2,14)4-7(29-11)5-28-33(23,24)31-34(25,26)30-32(20,21)22;1-12(13)4-7(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-11(12)17-6-16-9-8(14)2-3-15-10(9)17;1-11(12)2-5(3-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(11)18-4-15-6-7(13)16-10(14)17-8(6)18/h6-7,11H,3-5H2,1-2H3,(H,23,24)(H,25,26)(H2,15,17,18)(H2,20,21,22);2-3,6-7,11H,4-5H2,1H3,(H2,14,15)(H,21,22)(H,23,24)(H2,18,19,20);4-5,9H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H4,13,14,16,17)/t7-,11+,13+;7-,11+,12+;5-,9+,11+/m000/s1
InChIKeyATUQLUHZWJYSJJ-WLAQLUEZSA-N
XLogP2.89
TPSA738.37 Ų
H-Bond Donors16
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.68
LogP ≤ 52.89
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90055820
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380628
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
[(2S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methanol
CID 66696300
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 90382802
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 71498052
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid
CID 134425142
[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 166016048
[[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56683772
(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol
CID 70914766

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 157228297) is [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@]1(C)F.C[C@@]1(F)C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ccnc21.C[C@@]1(F)C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)nc(N)nc21.
What is the InChIKey of [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ATUQLUHZWJYSJJ-WLAQLUEZSA-N. The full InChI is InChI=1S/C13H21FN5O12P3.C12H18FN4O11P3.C11H18FN6O11P3/c1-3-27-10-8-9(17-12(15)18-10)19(6-16-8)11-13(2,14)4-7(29-11)5-28-33(23,24)31-34(25,26)30-32(20,21)22;1-12(13)4-7(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-11(12)17-6-16-9-8(14)2-3-15-10(9)17;1-11(12)2-5(3-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(11)18-4-15-6-7(13)16-10(14)17-8(6)18/h6-7,11H,3-5H2,1-2H3,(H,23,24)(H,25,26)(H2,15,17,18)(H2,20,21,22);2-3,6-7,11H,4-5H2,1H3,(H2,14,15)(H,21,22)(H,23,24)(H2,18,19,20);4-5,9H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H4,13,14,16,17)/t7-,11+,13+;7-,11+,12+;5-,9+,11+/m000/s1.
What are the key properties of [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1579.68 g/mol, XLogP of 2.89, 26 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 157228297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).