sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide

C139H191BBrN22NaO23 — CID 161054477

About sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide

sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide (PubChem CID 161054477) has the molecular formula C139H191BBrN22NaO23 and a molecular weight of 2651.89 g/mol. Its IUPAC name is sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide
• PubChem CID: 161054477
• Molecular Formula: C139H191BBrN22NaO23
• Molecular Weight: 2651.89 g/mol
• Exact Mass: 2649.36
• IUPAC Name: sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide
• SMILES: CCCCCCc1nc(N)nc2ccn(Cc3ccc(/C=C/C(=O)OCC)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(Br)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CCC(=O)O)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CCC(=O)OCC(=O)N4CCOCC4)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CCC(=O)OCC)cc3OC)c12.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.O=C(CO)N1CCOCC1.[Na+].[OH-]
• InChI: InChI=1S/C29H39N5O5.C25H34N4O3.C25H32N4O3.C23H30N4O3.C20H25BrN4O.C11H19BO4.C6H11NO3.Na.H2O/c1-3-4-5-6-7-23-28-24(32-29(30)31-23)12-13-34(28)19-22-10-8-21(18-25(22)37-2)9-11-27(36)39-20-26(35)33-14-16-38-17-15-33;2*1-4-6-7-8-9-20-24-21(28-25(26)27-20)14-15-29(24)17-19-12-10-18(16-22(19)31-3)11-13-23(30)32-5-2;1-3-4-5-6-7-18-22-19(26-23(24)25-18)12-13-27(22)15-17-10-8-16(9-11-21(28)29)14-20(17)30-2;1-3-4-5-6-7-16-19-17(24-20(22)23-16)10-11-25(19)13-14-8-9-15(21)12-18(14)26-2;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;8-5-6(9)7-1-3-10-4-2-7;;/h8,10,12-13,18H,3-7,9,11,14-17,19-20H2,1-2H3,(H2,30,31,32);10,12,14-16H,4-9,11,13,17H2,1-3H3,(H2,26,27,28);10-16H,4-9,17H2,1-3H3,(H2,26,27,28);8,10,12-14H,3-7,9,11,15H2,1-2H3,(H,28,29)(H2,24,25,26);8-12H,3-7,13H2,1-2H3,(H2,22,23,24);7-8H,6H2,1-5H3;8H,1-5H2;;1H2/q;;;;;;;+1;/p-1/b;;13-11+;;;8-7+
• InChIKey: UCOHGPBJEHIUAJ-VUNDPMDOSA-M
• XLogP: 19.55
• TPSA: 600.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 59
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2651.89
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide?

The IUPAC name of sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide (CID 161054477) is sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide.

What is the SMILES notation for sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide?

The canonical SMILES for sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide is CCCCCCc1nc(N)nc2ccn(Cc3ccc(/C=C/C(=O)OCC)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(Br)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CCC(=O)O)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CCC(=O)OCC(=O)N4CCOCC4)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CCC(=O)OCC)cc3OC)c12.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.O=C(CO)N1CCOCC1.[Na+].[OH-].

What is the InChIKey of sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide?

The InChIKey is UCOHGPBJEHIUAJ-VUNDPMDOSA-M. The full InChI is InChI=1S/C29H39N5O5.C25H34N4O3.C25H32N4O3.C23H30N4O3.C20H25BrN4O.C11H19BO4.C6H11NO3.Na.H2O/c1-3-4-5-6-7-23-28-24(32-29(30)31-23)12-13-34(28)19-22-10-8-21(18-25(22)37-2)9-11-27(36)39-20-26(35)33-14-16-38-17-15-33;2*1-4-6-7-8-9-20-24-21(28-25(26)27-20)14-15-29(24)17-19-12-10-18(16-22(19)31-3)11-13-23(30)32-5-2;1-3-4-5-6-7-18-22-19(26-23(24)25-18)12-13-27(22)15-17-10-8-16(9-11-21(28)29)14-20(17)30-2;1-3-4-5-6-7-16-19-17(24-20(22)23-16)10-11-25(19)13-14-8-9-15(21)12-18(14)26-2;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;8-5-6(9)7-1-3-10-4-2-7;;/h8,10,12-13,18H,3-7,9,11,14-17,19-20H2,1-2H3,(H2,30,31,32);10,12,14-16H,4-9,11,13,17H2,1-3H3,(H2,26,27,28);10-16H,4-9,17H2,1-3H3,(H2,26,27,28);8,10,12-14H,3-7,9,11,15H2,1-2H3,(H,28,29)(H2,24,25,26);8-12H,3-7,13H2,1-2H3,(H2,22,23,24);7-8H,6H2,1-5H3;8H,1-5H2;;1H2/q;;;;;;;+1;/p-1/b;;13-11+;;;8-7+;;;.

What are the key properties of sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide?

sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide has a molecular weight of 2651.89 g/mol, XLogP of 19.55, 59 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide is sourced from PubChem (CID 161054477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).