[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C138H194F3N40O50P3 — CID 158195017

IUPAC[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=Cc1c(C(N)=O)c2c(N)nc(C)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O.CCOP(=O)(COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)OCC.CCc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(-c3ccccc3)nc(N)c12.NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C(F)(F)F)nc(N)c12
InChIInChI=1S/C33H58N5O9P.C18H28N5O8P.C18H19N5O5.C15H19N5O5.C14H20N5O8P.C14H19N5O5.C13H14F3N5O5.C13H17N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-44-19-17-20-46-48(42,43)23-45-22-26-28(39)29(40)33(47-26)38-21-25(31(35)41)27-30(34)36-24(2)37-32(27)38;1-4-29-32(27,30-5-2)8-28-7-11-13(24)14(25)18(31-11)23-6-10(16(20)26)12-15(19)21-9(3)22-17(12)23;19-14-11-9(15(20)27)6-23(18-13(26)12(25)10(7-24)28-18)17(11)22-16(21-14)8-4-2-1-3-5-8;1-3-6-8(13(17)24)9-12(16)18-5(2)19-14(9)20(6)15-11(23)10(22)7(4-21)25-15;1-5-17-11(15)8-6(12(16)22)2-19(13(8)18-5)14-10(21)9(20)7(27-14)3-26-4-28(23,24)25;1-2-7-17-11(15)8-5(12(16)23)3-19(13(8)18-7)14-10(22)9(21)6(4-20)24-14;14-13(15,16)12-19-8(17)5-3(9(18)25)1-21(10(5)20-12)11-7(24)6(23)4(2-22)26-11;1-4-16-10(14)7-5(11(15)22)2-18(12(7)17-4)13-9(21)8(20)6(3-19)23-13/h21,26,28-29,33,39-40H,3-20,22-23H2,1-2H3,(H2,35,41)(H,42,43)(H2,34,36,37);6,11,13-14,18,24-25H,4-5,7-8H2,1-3H3,(H2,20,26)(H2,19,21,22);1-6,10,12-13,18,24-26H,7H2,(H2,20,27)(H2,19,21,22);3,7,10-11,15,21-23H,1,4H2,2H3,(H2,17,24)(H2,16,18,19);2,7,9-10,14,20-21H,3-4H2,1H3,(H2,16,22)(H2,15,17,18)(H2,23,24,25);3,6,9-10,14,20-22H,2,4H2,1H3,(H2,16,23)(H2,15,17,18);1,4,6-7,11,22-24H,2H2,(H2,18,25)(H2,17,19,20);2,6,8-9,13,19-21H,3H2,1H3,(H2,15,22)(H2,14,16,17)/t26-,28-,29-,33-;11-,13-,14-,18-;10-,12-,13-,18-;7-,10-,11-,15-;7-,9-,10-,14-;6-,9-,10-,14-;4-,6-,7-,11-;6-,8-,9+,13-/m11111111/s1
InChIKeyGAFUBHNQPCPBJL-OXTZIVNESA-N
MW3363.22 g/mol
LogP-3.30
Rot. Bonds60

About [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 158195017) has the molecular formula C138H194F3N40O50P3 and a molecular weight of 3363.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID158195017
Molecular FormulaC138H194F3N40O50P3
Molecular Weight3363.22 g/mol
Exact Mass3361.30
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=Cc1c(C(N)=O)c2c(N)nc(C)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O.CCOP(=O)(COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)OCC.CCc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(-c3ccccc3)nc(N)c12.NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C(F)(F)F)nc(N)c12
InChIInChI=1S/C33H58N5O9P.C18H28N5O8P.C18H19N5O5.C15H19N5O5.C14H20N5O8P.C14H19N5O5.C13H14F3N5O5.C13H17N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-44-19-17-20-46-48(42,43)23-45-22-26-28(39)29(40)33(47-26)38-21-25(31(35)41)27-30(34)36-24(2)37-32(27)38;1-4-29-32(27,30-5-2)8-28-7-11-13(24)14(25)18(31-11)23-6-10(16(20)26)12-15(19)21-9(3)22-17(12)23;19-14-11-9(15(20)27)6-23(18-13(26)12(25)10(7-24)28-18)17(11)22-16(21-14)8-4-2-1-3-5-8;1-3-6-8(13(17)24)9-12(16)18-5(2)19-14(9)20(6)15-11(23)10(22)7(4-21)25-15;1-5-17-11(15)8-6(12(16)22)2-19(13(8)18-5)14-10(21)9(20)7(27-14)3-26-4-28(23,24)25;1-2-7-17-11(15)8-5(12(16)23)3-19(13(8)18-7)14-10(22)9(21)6(4-20)24-14;14-13(15,16)12-19-8(17)5-3(9(18)25)1-21(10(5)20-12)11-7(24)6(23)4(2-22)26-11;1-4-16-10(14)7-5(11(15)22)2-18(12(7)17-4)13-9(21)8(20)6(3-19)23-13/h21,26,28-29,33,39-40H,3-20,22-23H2,1-2H3,(H2,35,41)(H,42,43)(H2,34,36,37);6,11,13-14,18,24-25H,4-5,7-8H2,1-3H3,(H2,20,26)(H2,19,21,22);1-6,10,12-13,18,24-26H,7H2,(H2,20,27)(H2,19,21,22);3,7,10-11,15,21-23H,1,4H2,2H3,(H2,17,24)(H2,16,18,19);2,7,9-10,14,20-21H,3-4H2,1H3,(H2,16,22)(H2,15,17,18)(H2,23,24,25);3,6,9-10,14,20-22H,2,4H2,1H3,(H2,16,23)(H2,15,17,18);1,4,6-7,11,22-24H,2H2,(H2,18,25)(H2,17,19,20);2,6,8-9,13,19-21H,3H2,1H3,(H2,15,22)(H2,14,16,17)/t26-,28-,29-,33-;11-,13-,14-,18-;10-,12-,13-,18-;7-,10-,11-,15-;7-,9-,10-,14-;6-,9-,10-,14-;4-,6-,7-,11-;6-,8-,9+,13-/m11111111/s1
InChIKeyGAFUBHNQPCPBJL-OXTZIVNESA-N
XLogP-3.30
TPSA1473.74 Ų
H-Bond Donors40
H-Bond Acceptors79
Rotatable Bonds60
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003363.22
LogP ≤ 5-3.30
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1079

Analyze [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 158195017) is [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is C=Cc1c(C(N)=O)c2c(N)nc(C)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O.CCOP(=O)(COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)OCC.CCc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(-c3ccccc3)nc(N)c12.NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C(F)(F)F)nc(N)c12.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is GAFUBHNQPCPBJL-OXTZIVNESA-N. The full InChI is InChI=1S/C33H58N5O9P.C18H28N5O8P.C18H19N5O5.C15H19N5O5.C14H20N5O8P.C14H19N5O5.C13H14F3N5O5.C13H17N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-44-19-17-20-46-48(42,43)23-45-22-26-28(39)29(40)33(47-26)38-21-25(31(35)41)27-30(34)36-24(2)37-32(27)38;1-4-29-32(27,30-5-2)8-28-7-11-13(24)14(25)18(31-11)23-6-10(16(20)26)12-15(19)21-9(3)22-17(12)23;19-14-11-9(15(20)27)6-23(18-13(26)12(25)10(7-24)28-18)17(11)22-16(21-14)8-4-2-1-3-5-8;1-3-6-8(13(17)24)9-12(16)18-5(2)19-14(9)20(6)15-11(23)10(22)7(4-21)25-15;1-5-17-11(15)8-6(12(16)22)2-19(13(8)18-5)14-10(21)9(20)7(27-14)3-26-4-28(23,24)25;1-2-7-17-11(15)8-5(12(16)23)3-19(13(8)18-7)14-10(22)9(21)6(4-20)24-14;14-13(15,16)12-19-8(17)5-3(9(18)25)1-21(10(5)20-12)11-7(24)6(23)4(2-22)26-11;1-4-16-10(14)7-5(11(15)22)2-18(12(7)17-4)13-9(21)8(20)6(3-19)23-13/h21,26,28-29,33,39-40H,3-20,22-23H2,1-2H3,(H2,35,41)(H,42,43)(H2,34,36,37);6,11,13-14,18,24-25H,4-5,7-8H2,1-3H3,(H2,20,26)(H2,19,21,22);1-6,10,12-13,18,24-26H,7H2,(H2,20,27)(H2,19,21,22);3,7,10-11,15,21-23H,1,4H2,2H3,(H2,17,24)(H2,16,18,19);2,7,9-10,14,20-21H,3-4H2,1H3,(H2,16,22)(H2,15,17,18)(H2,23,24,25);3,6,9-10,14,20-22H,2,4H2,1H3,(H2,16,23)(H2,15,17,18);1,4,6-7,11,22-24H,2H2,(H2,18,25)(H2,17,19,20);2,6,8-9,13,19-21H,3H2,1H3,(H2,15,22)(H2,14,16,17)/t26-,28-,29-,33-;11-,13-,14-,18-;10-,12-,13-,18-;7-,10-,11-,15-;7-,9-,10-,14-;6-,9-,10-,14-;4-,6-,7-,11-;6-,8-,9+,13-/m11111111/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 3363.22 g/mol, XLogP of -3.30, 60 rotatable bonds, 40 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3-hexadecoxypropoxy)phosphinic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethenyl-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 158195017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).