3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C168H213BrCl2N38O39P2S — CID 161366200

About 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 161366200) has the molecular formula C168H213BrCl2N38O39P2S and a molecular weight of 3633.60 g/mol. Its IUPAC name is 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 161366200
• Molecular Formula: C168H213BrCl2N38O39P2S
• Molecular Weight: 3633.60 g/mol
• Exact Mass: 3629.36
• IUPAC Name: 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CCC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@@H]2OC(C)(C)O[C@@H]21.CCOP(=O)(COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.CC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2n1.NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(-c3ccccc3)nc(N)c12.[C-]#[N+]c1c(Br)n([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(=O)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12.[C-]#[N+]c1cn([C@@H]2O[C@H](CC)[C@@H](C)C2OC(=O)c2ccccc2)c2nc(C)nc(Cl)c12.[C-]#[N+]c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(Cl)c12
• InChI: InChI=1S/C37H64N5O8P.C27H24BrN5O3.C22H21ClN4O3.C21H32N5O8P.C18H19N5O4S.C16H21N5O5.C14H19N5O4.C13H13ClN4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-46-23-20-24-47-51(44,45)25-19-21-29-31-32(50-37(3,4)49-31)36(48-29)42-26-28(34(39)43)30-33(38)40-27(2)41-35(30)42;1-4-18-15(2)21(36-27(34)17-13-9-6-10-14-17)26(35-18)33-22(28)20(30-3)19-23(29)31-24(32-25(19)33)16-11-7-5-8-12-16;1-5-16-12(2)18(30-22(28)14-9-7-6-8-10-14)21(29-16)27-11-15(24-4)17-19(23)25-13(3)26-20(17)27;1-6-30-35(28,31-7-2)10-29-9-13-15-16(34-21(4,5)33-15)20(32-13)26-8-12(18(23)27)14-17(22)24-11(3)25-19(14)26;19-14-11-9(15(20)28)6-23(18-13(26)12(25)10(7-24)27-18)17(11)22-16(21-14)8-4-2-1-3-5-8;1-6-19-12(17)9-7(13(18)23)4-21(14(9)20-6)15-11-10(8(5-22)24-15)25-16(2,3)26-11;1-3-7-9(20)10(21)14(23-7)19-4-6(12(16)22)8-11(15)17-5(2)18-13(8)19;1-5-16-11(14)8-6(15-2)3-18(12(8)17-5)13-10(21)9(20)7(4-19)22-13/h26,29,31-32,36H,5-25H2,1-4H3,(H2,39,43)(H,44,45)(H2,38,40,41);5-15,18,21,26H,4H2,1-2H3,(H2,29,31,32);6-12,16,18,21H,5H2,1-3H3;8,13,15-16,20H,6-7,9-10H2,1-5H3,(H2,23,27)(H2,22,24,25);1-6,10,12-13,18,24-26H,7H2,(H2,20,28)(H2,19,21,22);4,8,10-11,15,22H,5H2,1-3H3,(H2,18,23)(H2,17,19,20);4,7,9-10,14,20-21H,3H2,1-2H3,(H2,16,22)(H2,15,17,18);3,7,9-10,13,19-21H,4H2,1H3/t29-,31-,32-,36-;15-,18-,21-,26-;12-,16-,18?,21-;13-,15-,16-,20-;10-,12-,13-,18-;8-,10-,11-,15-;7-,9-,10-,14-;7-,9-,10-,13-/m11111111/s1
• InChIKey: VPVOSCWHYOEPPT-GZNVWPSYSA-N
• XLogP: 20.83
• TPSA: 1077.67 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 69
• Rotatable Bonds: 57
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3633.60
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	69

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 161366200) is 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CCC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@@H]2OC(C)(C)O[C@@H]21.CCOP(=O)(COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.CC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2n1.NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(-c3ccccc3)nc(N)c12.[C-]#[N+]c1c(Br)n([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(=O)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12.[C-]#[N+]c1cn([C@@H]2O[C@H](CC)[C@@H](C)C2OC(=O)c2ccccc2)c2nc(C)nc(Cl)c12.[C-]#[N+]c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(Cl)c12.

What is the InChIKey of 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is VPVOSCWHYOEPPT-GZNVWPSYSA-N. The full InChI is InChI=1S/C37H64N5O8P.C27H24BrN5O3.C22H21ClN4O3.C21H32N5O8P.C18H19N5O4S.C16H21N5O5.C14H19N5O4.C13H13ClN4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-46-23-20-24-47-51(44,45)25-19-21-29-31-32(50-37(3,4)49-31)36(48-29)42-26-28(34(39)43)30-33(38)40-27(2)41-35(30)42;1-4-18-15(2)21(36-27(34)17-13-9-6-10-14-17)26(35-18)33-22(28)20(30-3)19-23(29)31-24(32-25(19)33)16-11-7-5-8-12-16;1-5-16-12(2)18(30-22(28)14-9-7-6-8-10-14)21(29-16)27-11-15(24-4)17-19(23)25-13(3)26-20(17)27;1-6-30-35(28,31-7-2)10-29-9-13-15-16(34-21(4,5)33-15)20(32-13)26-8-12(18(23)27)14-17(22)24-11(3)25-19(14)26;19-14-11-9(15(20)28)6-23(18-13(26)12(25)10(7-24)27-18)17(11)22-16(21-14)8-4-2-1-3-5-8;1-6-19-12(17)9-7(13(18)23)4-21(14(9)20-6)15-11-10(8(5-22)24-15)25-16(2,3)26-11;1-3-7-9(20)10(21)14(23-7)19-4-6(12(16)22)8-11(15)17-5(2)18-13(8)19;1-5-16-11(14)8-6(15-2)3-18(12(8)17-5)13-10(21)9(20)7(4-19)22-13/h26,29,31-32,36H,5-25H2,1-4H3,(H2,39,43)(H,44,45)(H2,38,40,41);5-15,18,21,26H,4H2,1-2H3,(H2,29,31,32);6-12,16,18,21H,5H2,1-3H3;8,13,15-16,20H,6-7,9-10H2,1-5H3,(H2,23,27)(H2,22,24,25);1-6,10,12-13,18,24-26H,7H2,(H2,20,28)(H2,19,21,22);4,8,10-11,15,22H,5H2,1-3H3,(H2,18,23)(H2,17,19,20);4,7,9-10,14,20-21H,3H2,1-2H3,(H2,16,22)(H2,15,17,18);3,7,9-10,13,19-21H,4H2,1H3/t29-,31-,32-,36-;15-,18-,21-,26-;12-,16-,18?,21-;13-,15-,16-,20-;10-,12-,13-,18-;8-,10-,11-,15-;7-,9-,10-,14-;7-,9-,10-,13-/m11111111/s1.

What are the key properties of 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 3633.60 g/mol, XLogP of 20.83, 57 rotatable bonds, 21 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 161366200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).