(4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane

C120H162F3N20O28P5S10 — CID 158516135

IUPAC(4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane
SMILESC.C=C1N=C(N)C=CN1[C@@H]1O[C@@H]2COP(=O)(OCCc3ccccc3SSC(C)(C)C)O[C@H]2[C@@]1(C)F.C=C1N=C(N)C=CN1[C@@H]1O[C@@H]2COP(=O)(OCCc3ccccc3SSC(C)(C)C)O[C@H]2[C@@]1(C)O.COc1nc(C)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCCc3ccccc3SSC(C)(C)C)O[C@H]2[C@@]1(C)F.Cc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(OCCc5ccccc5SSC(C)(C)C)O[C@H]4[C@@]3(C)F)c2n1.Cc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(OCCc5ccccc5SSC(C)(C)C)O[C@H]4[C@@]3(C)O)c2n1
InChIInChI=1S/C25H32FN4O6PS2.C24H31FN5O5PS2.C24H32N5O6PS2.C23H31FN3O5PS2.C23H32N3O6PS2.CH4/c1-15-28-21-19(22(29-15)32-6)27-14-30(21)23-25(5,26)20-17(35-23)13-34-37(31,36-20)33-12-11-16-9-7-8-10-18(16)38-39-24(2,3)4;1-14-28-20(26)18-21(29-14)30(13-27-18)22-24(5,25)19-16(34-22)12-33-36(31,35-19)32-11-10-15-8-6-7-9-17(15)37-38-23(2,3)4;1-14-27-20(25)18-21(28-14)29(13-26-18)22-24(5,30)19-16(34-22)12-33-36(31,35-19)32-11-10-15-8-6-7-9-17(15)37-38-23(2,3)4;1-15-26-19(25)10-12-27(15)21-23(5,24)20-17(31-21)14-30-33(28,32-20)29-13-11-16-8-6-7-9-18(16)34-35-22(2,3)4;1-15-25-19(24)10-12-26(15)21-23(5,27)20-17(31-21)14-30-33(28,32-20)29-13-11-16-8-6-7-9-18(16)34-35-22(2,3)4;/h7-10,14,17,20,23H,11-13H2,1-6H3;6-9,13,16,19,22H,10-12H2,1-5H3,(H2,26,28,29);6-9,13,16,19,22,30H,10-12H2,1-5H3,(H2,25,27,28);6-10,12,17,20-21H,1,11,13-14H2,2-5H3,(H2,25,26);6-10,12,17,20-21,27H,1,11,13-14H2,2-5H3,(H2,24,25);1H4/t17-,20-,23-,25-,37?;2*16-,19-,22-,24-,36?;2*17-,20-,21-,23-,33?;/m11111./s1
InChIKeyHLQLJZBWVVYUOL-KNSJYGJFSA-N
MW2865.26 g/mol
LogP26.94
Rot. Bonds36

About (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane

(4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane (PubChem CID 158516135) has the molecular formula C120H162F3N20O28P5S10 and a molecular weight of 2865.26 g/mol. Its IUPAC name is (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane.

Molecular Properties

Compound Name(4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane
PubChem CID158516135
Molecular FormulaC120H162F3N20O28P5S10
Molecular Weight2865.26 g/mol
Exact Mass2862.77
IUPAC Name(4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane
SMILESC.C=C1N=C(N)C=CN1[C@@H]1O[C@@H]2COP(=O)(OCCc3ccccc3SSC(C)(C)C)O[C@H]2[C@@]1(C)F.C=C1N=C(N)C=CN1[C@@H]1O[C@@H]2COP(=O)(OCCc3ccccc3SSC(C)(C)C)O[C@H]2[C@@]1(C)O.COc1nc(C)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCCc3ccccc3SSC(C)(C)C)O[C@H]2[C@@]1(C)F.Cc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(OCCc5ccccc5SSC(C)(C)C)O[C@H]4[C@@]3(C)F)c2n1.Cc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(OCCc5ccccc5SSC(C)(C)C)O[C@H]4[C@@]3(C)O)c2n1
InChIInChI=1S/C25H32FN4O6PS2.C24H31FN5O5PS2.C24H32N5O6PS2.C23H31FN3O5PS2.C23H32N3O6PS2.CH4/c1-15-28-21-19(22(29-15)32-6)27-14-30(21)23-25(5,26)20-17(35-23)13-34-37(31,36-20)33-12-11-16-9-7-8-10-18(16)38-39-24(2,3)4;1-14-28-20(26)18-21(29-14)30(13-27-18)22-24(5,25)19-16(34-22)12-33-36(31,35-19)32-11-10-15-8-6-7-9-17(15)37-38-23(2,3)4;1-14-27-20(25)18-21(28-14)29(13-26-18)22-24(5,30)19-16(34-22)12-33-36(31,35-19)32-11-10-15-8-6-7-9-17(15)37-38-23(2,3)4;1-15-26-19(25)10-12-27(15)21-23(5,24)20-17(31-21)14-30-33(28,32-20)29-13-11-16-8-6-7-9-18(16)34-35-22(2,3)4;1-15-25-19(24)10-12-26(15)21-23(5,27)20-17(31-21)14-30-33(28,32-20)29-13-11-16-8-6-7-9-18(16)34-35-22(2,3)4;/h7-10,14,17,20,23H,11-13H2,1-6H3;6-9,13,16,19,22H,10-12H2,1-5H3,(H2,26,28,29);6-9,13,16,19,22,30H,10-12H2,1-5H3,(H2,25,27,28);6-10,12,17,20-21H,1,11,13-14H2,2-5H3,(H2,25,26);6-10,12,17,20-21,27H,1,11,13-14H2,2-5H3,(H2,24,25);1H4/t17-,20-,23-,25-,37?;2*16-,19-,22-,24-,36?;2*17-,20-,21-,23-,33?;/m11111./s1
InChIKeyHLQLJZBWVVYUOL-KNSJYGJFSA-N
XLogP26.94
TPSA585.72 Ų
H-Bond Donors6
H-Bond Acceptors58
Rotatable Bonds36
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002865.26
LogP ≤ 526.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

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

Analyze (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane 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

9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine
CID 158516138
1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121404666
methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate
CID 118983214
(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 118983187
propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
CID 118983197
propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
CID 118983196
S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate
CID 118983249
ethyl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 118983149
ethyl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 159138338
9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 71451504
1-[(4aR,6R,7R,7aS)-7-azido-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121404673
ethyl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate
CID 118983232

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane?
The IUPAC name of (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane (CID 158516135) is (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane.
What is the SMILES notation for (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane?
The canonical SMILES for (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane is C.C=C1N=C(N)C=CN1[C@@H]1O[C@@H]2COP(=O)(OCCc3ccccc3SSC(C)(C)C)O[C@H]2[C@@]1(C)F.C=C1N=C(N)C=CN1[C@@H]1O[C@@H]2COP(=O)(OCCc3ccccc3SSC(C)(C)C)O[C@H]2[C@@]1(C)O.COc1nc(C)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCCc3ccccc3SSC(C)(C)C)O[C@H]2[C@@]1(C)F.Cc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(OCCc5ccccc5SSC(C)(C)C)O[C@H]4[C@@]3(C)F)c2n1.Cc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(OCCc5ccccc5SSC(C)(C)C)O[C@H]4[C@@]3(C)O)c2n1.
What is the InChIKey of (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane?
The InChIKey is HLQLJZBWVVYUOL-KNSJYGJFSA-N. The full InChI is InChI=1S/C25H32FN4O6PS2.C24H31FN5O5PS2.C24H32N5O6PS2.C23H31FN3O5PS2.C23H32N3O6PS2.CH4/c1-15-28-21-19(22(29-15)32-6)27-14-30(21)23-25(5,26)20-17(35-23)13-34-37(31,36-20)33-12-11-16-9-7-8-10-18(16)38-39-24(2,3)4;1-14-28-20(26)18-21(29-14)30(13-27-18)22-24(5,25)19-16(34-22)12-33-36(31,35-19)32-11-10-15-8-6-7-9-17(15)37-38-23(2,3)4;1-14-27-20(25)18-21(28-14)29(13-26-18)22-24(5,30)19-16(34-22)12-33-36(31,35-19)32-11-10-15-8-6-7-9-17(15)37-38-23(2,3)4;1-15-26-19(25)10-12-27(15)21-23(5,24)20-17(31-21)14-30-33(28,32-20)29-13-11-16-8-6-7-9-18(16)34-35-22(2,3)4;1-15-25-19(24)10-12-26(15)21-23(5,27)20-17(31-21)14-30-33(28,32-20)29-13-11-16-8-6-7-9-18(16)34-35-22(2,3)4;/h7-10,14,17,20,23H,11-13H2,1-6H3;6-9,13,16,19,22H,10-12H2,1-5H3,(H2,26,28,29);6-9,13,16,19,22,30H,10-12H2,1-5H3,(H2,25,27,28);6-10,12,17,20-21H,1,11,13-14H2,2-5H3,(H2,25,26);6-10,12,17,20-21,27H,1,11,13-14H2,2-5H3,(H2,24,25);1H4/t17-,20-,23-,25-,37?;2*16-,19-,22-,24-,36?;2*17-,20-,21-,23-,33?;/m11111./s1.
What are the key properties of (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane?
(4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane has a molecular weight of 2865.26 g/mol, XLogP of 26.94, 36 rotatable bonds, 6 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,7aR)-6-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-6-(6-amino-2-methylpurin-9-yl)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol;(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-6-(6-methoxy-2-methylpurin-9-yl)-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine 2-oxide;1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylidenepyrimidin-4-amine;9-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-methylpurin-6-amine;methane is sourced from PubChem (CID 158516135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).