9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane)

C161H227F10I2N40O35P2S+ — CID 159565705

IUPAC9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane)
SMILESC.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)OC3[C@H]2F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2CO[C@H](CO)C(O)[C@H]2F)c(=O)[nH]1.CC(C)N(C(C)C)P(=O)(CCC#N)N(C(C)C)C(C)C.CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc(I)c2[nH]cnc2n1.Nc1nc(I)c2ncn([C@@H]3CO[C@@H]4CO[C@@H](c5ccccc5)OC4[C@H]3F)c2n1.Nc1nc2c(ncn2[C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)OC3[C@H]2F)c(=O)[nH]1.O=S(=O)(O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@H]1F)C(F)(F)F.[2H]C[C@H]1OC[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](F)C1O.[2H]C[C@H]1OC[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](F)C1OP(C)OCCC#N.[3H]OC.[3H]OC
InChIInChI=1S/C22H24FN5O5.C19H26FN6O5P.C18H17FIN5O3.C18H18FN5O4.C16H36N.C15H20FN5O5.C15H20FN5O4.C15H32N3OP.C14H14F4O6S.C5H4IN5.2CH4O.2CH4/c1-11(2)19(29)26-22-25-18-16(20(30)27-22)24-10-28(18)13-8-31-14-9-32-21(33-17(14)15(13)23)12-6-4-3-5-7-12;1-10(2)17(27)24-19-23-16-14(18(28)25-19)22-9-26(16)12-8-29-11(3)15(13(12)20)31-32(4)30-7-5-6-21;19-12-10(25-8-22-13-15(20)23-18(21)24-16(13)25)6-26-11-7-27-17(28-14(11)12)9-4-2-1-3-5-9;19-12-10(24-8-21-13-15(24)22-18(20)23-16(13)25)6-26-11-7-27-17(28-14(11)12)9-4-2-1-3-5-9;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2)13(24)19-15-18-12-10(14(25)20-15)17-5-21(12)7-4-26-8(3-22)11(23)9(7)16;1-6(2)13(23)19-15-18-12-10(14(24)20-15)17-5-21(12)8-4-25-7(3)11(22)9(8)16;1-12(2)17(13(3)4)20(19,11-9-10-16)18(14(5)6)15(7)8;15-11-9(24-25(19,20)14(16,17)18)6-21-10-7-22-13(23-12(10)11)8-4-2-1-3-5-8;6-3-2-4(9-1-8-2)11-5(7)10-3;2*1-2;;/h3-7,10-11,13-15,17,21H,8-9H2,1-2H3,(H2,25,26,27,29,30);9-13,15H,5,7-8H2,1-4H3,(H2,23,24,25,27,28);1-5,8,10-12,14,17H,6-7H2,(H2,21,23,24);1-5,8,10-12,14,17H,6-7H2,(H3,20,22,23,25);5-16H2,1-4H3;5-9,11,22-23H,3-4H2,1-2H3,(H2,18,19,20,24,25);5-9,11,22H,4H2,1-3H3,(H2,18,19,20,23,24);12-15H,9,11H2,1-8H3;1-5,9-13H,6-7H2;1H,(H3,7,8,9,10,11);2*2H,1H3;2*1H4/q;;;;+1;;;;;;;;;/t13-,14-,15+,17?,21-;11-,12-,13+,15?,32?;2*10-,11-,12+,14?,17-;;2*7-,8-,9+,11?;;9-,10+,11-,12?,13+;;;;;/m1111.11.0...../s1/i;3D;;;;;3D;;;;2*2T;;
InChIKeyMHEBFKSGQYNSSJ-FXXQIQTFSA-N
MW3826.66 g/mol
LogP20.03
Rot. Bonds48

About 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane)

9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane) (PubChem CID 159565705) has the molecular formula C161H227F10I2N40O35P2S+ and a molecular weight of 3826.66 g/mol. Its IUPAC name is 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane).

Molecular Properties

Compound Name9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane)
PubChem CID159565705
Molecular FormulaC161H227F10I2N40O35P2S+
Molecular Weight3826.66 g/mol
Exact Mass3824.46
IUPAC Name9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane)
SMILESC.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)OC3[C@H]2F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2CO[C@H](CO)C(O)[C@H]2F)c(=O)[nH]1.CC(C)N(C(C)C)P(=O)(CCC#N)N(C(C)C)C(C)C.CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc(I)c2[nH]cnc2n1.Nc1nc(I)c2ncn([C@@H]3CO[C@@H]4CO[C@@H](c5ccccc5)OC4[C@H]3F)c2n1.Nc1nc2c(ncn2[C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)OC3[C@H]2F)c(=O)[nH]1.O=S(=O)(O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@H]1F)C(F)(F)F.[2H]C[C@H]1OC[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](F)C1O.[2H]C[C@H]1OC[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](F)C1OP(C)OCCC#N.[3H]OC.[3H]OC
InChIInChI=1S/C22H24FN5O5.C19H26FN6O5P.C18H17FIN5O3.C18H18FN5O4.C16H36N.C15H20FN5O5.C15H20FN5O4.C15H32N3OP.C14H14F4O6S.C5H4IN5.2CH4O.2CH4/c1-11(2)19(29)26-22-25-18-16(20(30)27-22)24-10-28(18)13-8-31-14-9-32-21(33-17(14)15(13)23)12-6-4-3-5-7-12;1-10(2)17(27)24-19-23-16-14(18(28)25-19)22-9-26(16)12-8-29-11(3)15(13(12)20)31-32(4)30-7-5-6-21;19-12-10(25-8-22-13-15(20)23-18(21)24-16(13)25)6-26-11-7-27-17(28-14(11)12)9-4-2-1-3-5-9;19-12-10(24-8-21-13-15(24)22-18(20)23-16(13)25)6-26-11-7-27-17(28-14(11)12)9-4-2-1-3-5-9;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2)13(24)19-15-18-12-10(14(25)20-15)17-5-21(12)7-4-26-8(3-22)11(23)9(7)16;1-6(2)13(23)19-15-18-12-10(14(24)20-15)17-5-21(12)8-4-25-7(3)11(22)9(8)16;1-12(2)17(13(3)4)20(19,11-9-10-16)18(14(5)6)15(7)8;15-11-9(24-25(19,20)14(16,17)18)6-21-10-7-22-13(23-12(10)11)8-4-2-1-3-5-8;6-3-2-4(9-1-8-2)11-5(7)10-3;2*1-2;;/h3-7,10-11,13-15,17,21H,8-9H2,1-2H3,(H2,25,26,27,29,30);9-13,15H,5,7-8H2,1-4H3,(H2,23,24,25,27,28);1-5,8,10-12,14,17H,6-7H2,(H2,21,23,24);1-5,8,10-12,14,17H,6-7H2,(H3,20,22,23,25);5-16H2,1-4H3;5-9,11,22-23H,3-4H2,1-2H3,(H2,18,19,20,24,25);5-9,11,22H,4H2,1-3H3,(H2,18,19,20,23,24);12-15H,9,11H2,1-8H3;1-5,9-13H,6-7H2;1H,(H3,7,8,9,10,11);2*2H,1H3;2*1H4/q;;;;+1;;;;;;;;;/t13-,14-,15+,17?,21-;11-,12-,13+,15?,32?;2*10-,11-,12+,14?,17-;;2*7-,8-,9+,11?;;9-,10+,11-,12?,13+;;;;;/m1111.11.0...../s1/i;3D;;;;;3D;;;;2*2T;;
InChIKeyMHEBFKSGQYNSSJ-FXXQIQTFSA-N
XLogP20.03
TPSA982.93 Ų
H-Bond Donors18
H-Bond Acceptors62
Rotatable Bonds48
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003826.66
LogP ≤ 520.03
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1062

Analyze 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane) with MolForge

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What is the IUPAC name of 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane)?
The IUPAC name of 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane) (CID 159565705) is 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane).
What is the SMILES notation for 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane)?
The canonical SMILES for 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane) is C.C.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)OC3[C@H]2F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2CO[C@H](CO)C(O)[C@H]2F)c(=O)[nH]1.CC(C)N(C(C)C)P(=O)(CCC#N)N(C(C)C)C(C)C.CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc(I)c2[nH]cnc2n1.Nc1nc(I)c2ncn([C@@H]3CO[C@@H]4CO[C@@H](c5ccccc5)OC4[C@H]3F)c2n1.Nc1nc2c(ncn2[C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)OC3[C@H]2F)c(=O)[nH]1.O=S(=O)(O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@H]1F)C(F)(F)F.[2H]C[C@H]1OC[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](F)C1O.[2H]C[C@H]1OC[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](F)C1OP(C)OCCC#N.[3H]OC.[3H]OC.
What is the InChIKey of 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane)?
The InChIKey is MHEBFKSGQYNSSJ-FXXQIQTFSA-N. The full InChI is InChI=1S/C22H24FN5O5.C19H26FN6O5P.C18H17FIN5O3.C18H18FN5O4.C16H36N.C15H20FN5O5.C15H20FN5O4.C15H32N3OP.C14H14F4O6S.C5H4IN5.2CH4O.2CH4/c1-11(2)19(29)26-22-25-18-16(20(30)27-22)24-10-28(18)13-8-31-14-9-32-21(33-17(14)15(13)23)12-6-4-3-5-7-12;1-10(2)17(27)24-19-23-16-14(18(28)25-19)22-9-26(16)12-8-29-11(3)15(13(12)20)31-32(4)30-7-5-6-21;19-12-10(25-8-22-13-15(20)23-18(21)24-16(13)25)6-26-11-7-27-17(28-14(11)12)9-4-2-1-3-5-9;19-12-10(24-8-21-13-15(24)22-18(20)23-16(13)25)6-26-11-7-27-17(28-14(11)12)9-4-2-1-3-5-9;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6(2)13(24)19-15-18-12-10(14(25)20-15)17-5-21(12)7-4-26-8(3-22)11(23)9(7)16;1-6(2)13(23)19-15-18-12-10(14(24)20-15)17-5-21(12)8-4-25-7(3)11(22)9(8)16;1-12(2)17(13(3)4)20(19,11-9-10-16)18(14(5)6)15(7)8;15-11-9(24-25(19,20)14(16,17)18)6-21-10-7-22-13(23-12(10)11)8-4-2-1-3-5-8;6-3-2-4(9-1-8-2)11-5(7)10-3;2*1-2;;/h3-7,10-11,13-15,17,21H,8-9H2,1-2H3,(H2,25,26,27,29,30);9-13,15H,5,7-8H2,1-4H3,(H2,23,24,25,27,28);1-5,8,10-12,14,17H,6-7H2,(H2,21,23,24);1-5,8,10-12,14,17H,6-7H2,(H3,20,22,23,25);5-16H2,1-4H3;5-9,11,22-23H,3-4H2,1-2H3,(H2,18,19,20,24,25);5-9,11,22H,4H2,1-3H3,(H2,18,19,20,23,24);12-15H,9,11H2,1-8H3;1-5,9-13H,6-7H2;1H,(H3,7,8,9,10,11);2*2H,1H3;2*1H4/q;;;;+1;;;;;;;;;/t13-,14-,15+,17?,21-;11-,12-,13+,15?,32?;2*10-,11-,12+,14?,17-;;2*7-,8-,9+,11?;;9-,10+,11-,12?,13+;;;;;/m1111.11.0...../s1/i;3D;;;;;3D;;;;2*2T;;.
What are the key properties of 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane)?
9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane) has a molecular weight of 3826.66 g/mol, XLogP of 20.03, 48 rotatable bonds, 18 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one;9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-iodopurin-2-amine;N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-(deuteriomethyl)-4-fluorooxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-6-(deuteriomethyl)-4-fluoro-5-hydroxyoxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(3R,4S,6R)-4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;6-iodo-7H-purin-2-amine;methane;tetrabutylazanium;bis(tritiooxymethane) is sourced from PubChem (CID 159565705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).