(5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate

C103H137N19O24 — CID 160814294

About (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate

(5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate (PubChem CID 160814294) has the molecular formula C103H137N19O24 and a molecular weight of 2025.34 g/mol. Its IUPAC name is (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate.

Molecular Properties

• Compound Name: (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate
• PubChem CID: 160814294
• Molecular Formula: C103H137N19O24
• Molecular Weight: 2025.34 g/mol
• Exact Mass: 2024.01
• IUPAC Name: (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate
• SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)C1O.COC(=O)CCC(=O)[C@@H](C)Cc1ccc(OC)cc1.COc1ccc(C[C@H](C)C(=O)CCC(=O)O)cc1.COc1ccc(C[C@H](C)C(=O)O)cc1.Cc1ccc(C[C@H](C)C(=O)CCC(=O)N[C@@H]2C(O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1.Cc1ccc(C[C@H](N)C(=O)CCC(=O)N[C@@H]2C(O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
• InChI: InChI=1S/C26H34N6O5.C25H33N7O5.C15H20O4.C14H18O4.C12H18N6O3.C11H14O3/c1-15-5-7-17(8-6-15)11-16(2)18(34)9-10-20(35)30-21-19(12-33)37-26(23(21)36)32-14-29-22-24(31(3)4)27-13-28-25(22)32;1-14-4-6-15(7-5-14)10-16(26)17(34)8-9-19(35)30-20-18(11-33)37-25(22(20)36)32-13-29-21-23(31(2)3)27-12-28-24(21)32;1-11(14(16)8-9-15(17)19-3)10-12-4-6-13(18-2)7-5-12;1-10(13(15)7-8-14(16)17)9-11-3-5-12(18-2)6-4-11;1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12;1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h5-8,13-14,16,19,21,23,26,33,36H,9-12H2,1-4H3,(H,30,35);4-7,12-13,16,18,20,22,25,33,36H,8-11,26H2,1-3H3,(H,30,35);4-7,11H,8-10H2,1-3H3;3-6,10H,7-9H2,1-2H3,(H,16,17);4-7,9,12,19-20H,3,13H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13)/t16-,19+,21-,23?,26+;16-,18+,20-,22?,25+;11-;10-;6-,7+,9?,12-;8-/m000010/s1
• InChIKey: SERYYAGWFIXTNY-DHCDQCQXSA-N
• XLogP: 6.15
• TPSA: 596.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 41
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2025.34
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate?

The IUPAC name of (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate (CID 160814294) is (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate.

What is the SMILES notation for (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate?

The canonical SMILES for (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate is CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)C1O.COC(=O)CCC(=O)[C@@H](C)Cc1ccc(OC)cc1.COc1ccc(C[C@H](C)C(=O)CCC(=O)O)cc1.COc1ccc(C[C@H](C)C(=O)O)cc1.Cc1ccc(C[C@H](C)C(=O)CCC(=O)N[C@@H]2C(O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1.Cc1ccc(C[C@H](N)C(=O)CCC(=O)N[C@@H]2C(O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1.

What is the InChIKey of (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate?

The InChIKey is SERYYAGWFIXTNY-DHCDQCQXSA-N. The full InChI is InChI=1S/C26H34N6O5.C25H33N7O5.C15H20O4.C14H18O4.C12H18N6O3.C11H14O3/c1-15-5-7-17(8-6-15)11-16(2)18(34)9-10-20(35)30-21-19(12-33)37-26(23(21)36)32-14-29-22-24(31(3)4)27-13-28-25(22)32;1-14-4-6-15(7-5-14)10-16(26)17(34)8-9-19(35)30-20-18(11-33)37-25(22(20)36)32-13-29-21-23(31(2)3)27-12-28-24(21)32;1-11(14(16)8-9-15(17)19-3)10-12-4-6-13(18-2)7-5-12;1-10(13(15)7-8-14(16)17)9-11-3-5-12(18-2)6-4-11;1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12;1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h5-8,13-14,16,19,21,23,26,33,36H,9-12H2,1-4H3,(H,30,35);4-7,12-13,16,18,20,22,25,33,36H,8-11,26H2,1-3H3,(H,30,35);4-7,11H,8-10H2,1-3H3;3-6,10H,7-9H2,1-2H3,(H,16,17);4-7,9,12,19-20H,3,13H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13)/t16-,19+,21-,23?,26+;16-,18+,20-,22?,25+;11-;10-;6-,7+,9?,12-;8-/m000010/s1.

What are the key properties of (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate?

(5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate has a molecular weight of 2025.34 g/mol, XLogP of 6.15, 41 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(4-methylphenyl)-4-oxohexanamide;(2R,4R,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol;(5S)-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-methyl-6-(4-methylphenyl)-4-oxohexanamide;(5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoic acid;(2S)-3-(4-methoxyphenyl)-2-methylpropanoic acid;methyl (5S)-6-(4-methoxyphenyl)-5-methyl-4-oxohexanoate is sourced from PubChem (CID 160814294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).