CID 159565705

C161H227F10I2N40O35P2S+ — CID 159565705

About CID 159565705

CID 159565705 (PubChem CID 159565705) has the molecular formula C161H227F10I2N40O35P2S+ and a molecular weight of 3826.60 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 Name: CID 159565705
• PubChem CID: 159565705
• Molecular Formula: C161H227F10I2N40O35P2S+
• Molecular Weight: 3826.60 g/mol
• Exact Mass: 3825.47
• IUPAC Name: 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)
• SMILES: [2H]C[C@@H]1C([C@H]([C@@H](CO1)N2C=NC3=C2N=C(NC3=O)NC(=O)C(C)C)F)O.[2H]C[C@@H]1C([C@H]([C@@H](CO1)N2C=NC3=C2N=C(NC3=O)NC(=O)C(C)C)F)OP(C)OCCC#N.[3H]OC.[3H]OC.C.C.CCCC[N+](CCCC)(CCCC)CCCC.CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@@H]3CO[C@@H]4CO[C@H](OC4[C@H]3F)C5=CC=CC=C5.CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@@H]3CO[C@@H](C([C@H]3F)O)CO.CC(C)N(C(C)C)P(=O)(CCC#N)N(C(C)C)C(C)C.C1[C@H]([C@@H](C2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)F)N4C=NC5=C4N=C(NC5=O)N.C1[C@H]([C@@H](C2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)F)N4C=NC5=C4N=C(N=C5I)N.C1[C@@H]([C@@H](C2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)F)OS(=O)(=O)C(F)(F)F.C1=NC2=C(N1)C(=NC(=N2)N)I
• InChI: 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
• InChIKey: MHEBFKSGQYNSSJ-FXXQIQTFSA-N
• XLogP: —
• TPSA: 970.00 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 67
• Rotatable Bonds: 46
• Heavy Atoms: 251
• Complexity: 5150

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3826.60
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	67

Frequently Asked Questions

What is the IUPAC name of CID 159565705?

The IUPAC name of CID 159565705 (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 CID 159565705?

The canonical SMILES for CID 159565705 is [2H]C[C@@H]1C([C@H]([C@@H](CO1)N2C=NC3=C2N=C(NC3=O)NC(=O)C(C)C)F)O.[2H]C[C@@H]1C([C@H]([C@@H](CO1)N2C=NC3=C2N=C(NC3=O)NC(=O)C(C)C)F)OP(C)OCCC#N.[3H]OC.[3H]OC.C.C.CCCC[N+](CCCC)(CCCC)CCCC.CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@@H]3CO[C@@H]4CO[C@H](OC4[C@H]3F)C5=CC=CC=C5.CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@@H]3CO[C@@H](C([C@H]3F)O)CO.CC(C)N(C(C)C)P(=O)(CCC#N)N(C(C)C)C(C)C.C1[C@H]([C@@H](C2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)F)N4C=NC5=C4N=C(NC5=O)N.C1[C@H]([C@@H](C2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)F)N4C=NC5=C4N=C(N=C5I)N.C1[C@@H]([C@@H](C2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)F)OS(=O)(=O)C(F)(F)F.C1=NC2=C(N1)C(=NC(=N2)N)I.

What is the InChIKey of CID 159565705?

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 CID 159565705?

CID 159565705 has a molecular weight of 3826.60 g/mol, XLogP of not available, 46 rotatable bonds, 18 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159565705 is sourced from PubChem (CID 159565705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).