propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

C108H166Cl2F5N32O28P5 — CID 161386346

IUPACpropan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESC=C1N=C(N)C=CN1[C@H]1O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(CO)C1F.CC(C)OC(=O)[C@H](C)NP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)C(F)[C@@]1(C)CO.CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(CO)C1F.CC[C@]1(C)C(F)[C@H](n2cnc3c(N)nc(C)nc32)O[C@@H]1COP(C)(=O)N[C@@H](C)C(=O)OC(C)C.Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(Cc4nn[nH]n4)C3F)c2n1
InChIInChI=1S/C26H35ClFN6O6P.C21H33ClFN6O6P.C21H32FN10O5P.C21H34FN6O5P.C19H32FN4O6P/c1-15(2)39-24(36)16(3)33-41(5,37)38-12-18-26(4,13-35)20(28)23(40-18)34-14-30-19-21(31-25(27)32-22(19)34)29-11-17-9-7-6-8-10-17;1-7-24-16-14-17(27-20(22)26-16)29(10-25-14)18-15(23)21(5,9-30)13(35-18)8-33-36(6,32)28-12(4)19(31)34-11(2)3;1-10(2)36-20(33)11(3)29-38(6,34)35-8-13-21(5,7-14-27-30-31-28-14)16(22)19(37-13)32-9-24-15-17(23)25-12(4)26-18(15)32;1-8-21(6)14(9-31-34(7,30)27-12(4)20(29)32-11(2)3)33-19(16(21)22)28-10-24-15-17(23)25-13(5)26-18(15)28;1-11(2)29-18(26)12(3)23-31(6,27)28-9-14-19(5,10-25)16(20)17(30-14)24-8-7-15(21)22-13(24)4/h6-10,14-16,18,20,23,35H,11-13H2,1-5H3,(H,33,37)(H,29,31,32);10-13,15,18,30H,7-9H2,1-6H3,(H,28,32)(H,24,26,27);9-11,13,16,19H,7-8H2,1-6H3,(H,29,34)(H2,23,25,26)(H,27,28,30,31);10-12,14,16,19H,8-9H2,1-7H3,(H,27,30)(H2,23,25,26);7-8,11-12,14,16-17,25H,4,9-10H2,1-3,5-6H3,(H2,21,22)(H,23,27)/t16-,18+,20?,23+,26-,41?;12-,13+,15?,18+,21-,36?;11-,13+,16?,19+,21-,38?;12-,14+,16?,19+,21-,34?;12-,14+,16?,17-,19-,31?/m00000/s1
InChIKeyVSKAFLFAWYKAMJ-LKMWQYHYSA-N
MW2681.48 g/mol
LogP13.11
Rot. Bonds51

About propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 161386346) has the molecular formula C108H166Cl2F5N32O28P5 and a molecular weight of 2681.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
PubChem CID161386346
Molecular FormulaC108H166Cl2F5N32O28P5
Molecular Weight2681.48 g/mol
Exact Mass2679.05
IUPAC Namepropan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESC=C1N=C(N)C=CN1[C@H]1O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(CO)C1F.CC(C)OC(=O)[C@H](C)NP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)C(F)[C@@]1(C)CO.CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(CO)C1F.CC[C@]1(C)C(F)[C@H](n2cnc3c(N)nc(C)nc32)O[C@@H]1COP(C)(=O)N[C@@H](C)C(=O)OC(C)C.Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(Cc4nn[nH]n4)C3F)c2n1
InChIInChI=1S/C26H35ClFN6O6P.C21H33ClFN6O6P.C21H32FN10O5P.C21H34FN6O5P.C19H32FN4O6P/c1-15(2)39-24(36)16(3)33-41(5,37)38-12-18-26(4,13-35)20(28)23(40-18)34-14-30-19-21(31-25(27)32-22(19)34)29-11-17-9-7-6-8-10-17;1-7-24-16-14-17(27-20(22)26-16)29(10-25-14)18-15(23)21(5,9-30)13(35-18)8-33-36(6,32)28-12(4)19(31)34-11(2)3;1-10(2)36-20(33)11(3)29-38(6,34)35-8-13-21(5,7-14-27-30-31-28-14)16(22)19(37-13)32-9-24-15-17(23)25-12(4)26-18(15)32;1-8-21(6)14(9-31-34(7,30)27-12(4)20(29)32-11(2)3)33-19(16(21)22)28-10-24-15-17(23)25-13(5)26-18(15)28;1-11(2)29-18(26)12(3)23-31(6,27)28-9-14-19(5,10-25)16(20)17(30-14)24-8-7-15(21)22-13(24)4/h6-10,14-16,18,20,23,35H,11-13H2,1-5H3,(H,33,37)(H,29,31,32);10-13,15,18,30H,7-9H2,1-6H3,(H,28,32)(H,24,26,27);9-11,13,16,19H,7-8H2,1-6H3,(H,29,34)(H2,23,25,26)(H,27,28,30,31);10-12,14,16,19H,8-9H2,1-7H3,(H,27,30)(H2,23,25,26);7-8,11-12,14,16-17,25H,4,9-10H2,1-3,5-6H3,(H2,21,22)(H,23,27)/t16-,18+,20?,23+,26-,41?;12-,13+,15?,18+,21-,36?;11-,13+,16?,19+,21-,38?;12-,14+,16?,19+,21-,34?;12-,14+,16?,17-,19-,31?/m00000/s1
InChIKeyVSKAFLFAWYKAMJ-LKMWQYHYSA-N
XLogP13.11
TPSA776.57 Ų
H-Bond Donors14
H-Bond Acceptors54
Rotatable Bonds51
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002681.48
LogP ≤ 513.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 158909426
propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 158024887
[(2S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol;2,6-dichloro-9-[(2R,3R,5R)-4,5-diethyl-3-fluoro-4-methyloxolan-2-yl]purine
CID 157400556
propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142303892
propan-2-yl (2S)-2-[[[(2S,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 157333829
methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 159469758
[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348928
propan-2-yl (2S)-2-[[[(2S,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,5S)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,5R)-4,4-difluoro-3-(hydroxymethyl)-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 158274936
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate
CID 163783887
propan-2-yl (2S)-2-[[[(3R,6S)-5-(2-aminoethyl)-3-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142303824
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158110903

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 161386346) is propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is C=C1N=C(N)C=CN1[C@H]1O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(CO)C1F.CC(C)OC(=O)[C@H](C)NP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)C(F)[C@@]1(C)CO.CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(CO)C1F.CC[C@]1(C)C(F)[C@H](n2cnc3c(N)nc(C)nc32)O[C@@H]1COP(C)(=O)N[C@@H](C)C(=O)OC(C)C.Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(Cc4nn[nH]n4)C3F)c2n1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The InChIKey is VSKAFLFAWYKAMJ-LKMWQYHYSA-N. The full InChI is InChI=1S/C26H35ClFN6O6P.C21H33ClFN6O6P.C21H32FN10O5P.C21H34FN6O5P.C19H32FN4O6P/c1-15(2)39-24(36)16(3)33-41(5,37)38-12-18-26(4,13-35)20(28)23(40-18)34-14-30-19-21(31-25(27)32-22(19)34)29-11-17-9-7-6-8-10-17;1-7-24-16-14-17(27-20(22)26-16)29(10-25-14)18-15(23)21(5,9-30)13(35-18)8-33-36(6,32)28-12(4)19(31)34-11(2)3;1-10(2)36-20(33)11(3)29-38(6,34)35-8-13-21(5,7-14-27-30-31-28-14)16(22)19(37-13)32-9-24-15-17(23)25-12(4)26-18(15)32;1-8-21(6)14(9-31-34(7,30)27-12(4)20(29)32-11(2)3)33-19(16(21)22)28-10-24-15-17(23)25-13(5)26-18(15)28;1-11(2)29-18(26)12(3)23-31(6,27)28-9-14-19(5,10-25)16(20)17(30-14)24-8-7-15(21)22-13(24)4/h6-10,14-16,18,20,23,35H,11-13H2,1-5H3,(H,33,37)(H,29,31,32);10-13,15,18,30H,7-9H2,1-6H3,(H,28,32)(H,24,26,27);9-11,13,16,19H,7-8H2,1-6H3,(H,29,34)(H2,23,25,26)(H,27,28,30,31);10-12,14,16,19H,8-9H2,1-7H3,(H,27,30)(H2,23,25,26);7-8,11-12,14,16-17,25H,4,9-10H2,1-3,5-6H3,(H2,21,22)(H,23,27)/t16-,18+,20?,23+,26-,41?;12-,13+,15?,18+,21-,36?;11-,13+,16?,19+,21-,38?;12-,14+,16?,19+,21-,34?;12-,14+,16?,17-,19-,31?/m00000/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 2681.48 g/mol, XLogP of 13.11, 51 rotatable bonds, 14 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-3-ethyl-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-(2H-tetrazol-5-ylmethyl)oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 161386346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).