4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal

C74H85N9O15 — CID 163137405

About 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal

4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal (PubChem CID 163137405) has the molecular formula C74H85N9O15 and a molecular weight of 1340.54 g/mol. Its IUPAC name is 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal.

Molecular Properties

• Compound Name: 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal
• PubChem CID: 163137405
• Molecular Formula: C74H85N9O15
• Molecular Weight: 1340.54 g/mol
• Exact Mass: 1339.62
• IUPAC Name: 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal
• SMILES: CNCc1cc2cc3c1CC1=C4CCC5CCCC5NC4C4=C(N)NCC=C4C1(COC1C4Oc5c(cc6c(c5OCC(O)CC=O)C(=O)c5cc(CO)ccc5C6=O)C(c5ccccc5N5CNC6C(=O)NC(N)NC65)C5CCC(O)C(C#CC(O)(C(COC5)O4)C1O)C2)C(O)C3
• InChI: InChI=1S/C74H85N9O15/c1-77-28-41-23-36-21-38-15-18-74(93)56-32-94-30-39(11-14-54(38)87)57(45-6-2-3-8-53(45)83-34-79-61-69(83)81-72(76)82-70(61)92)49-26-48-58(63(90)47-24-35(29-85)9-12-43(47)62(48)89)65(95-31-42(86)17-20-84)64(49)98-71(97-56)66(67(74)91)96-33-73-50-16-19-78-68(75)59(50)60-44(13-10-37-5-4-7-52(37)80-60)51(73)27-46(41)40(22-36)25-55(73)88/h2-3,6,8-9,12,16,20,22-24,26,37-39,42,52,54-57,60-61,66-67,69,71-72,77-81,85-88,91,93H,4-5,7,10-11,13-14,17,19,21,25,27-34,75-76H2,1H3,(H,82,92)
• InChIKey: IMINXAZINRFRKQ-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 363.27 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.54
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal?

The IUPAC name of 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal (CID 163137405) is 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal.

What is the SMILES notation for 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal?

The canonical SMILES for 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal is CNCc1cc2cc3c1CC1=C4CCC5CCCC5NC4C4=C(N)NCC=C4C1(COC1C4Oc5c(cc6c(c5OCC(O)CC=O)C(=O)c5cc(CO)ccc5C6=O)C(c5ccccc5N5CNC6C(=O)NC(N)NC65)C5CCC(O)C(C#CC(O)(C(COC5)O4)C1O)C2)C(O)C3.

What is the InChIKey of 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal?

The InChIKey is IMINXAZINRFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H85N9O15/c1-77-28-41-23-36-21-38-15-18-74(93)56-32-94-30-39(11-14-54(38)87)57(45-6-2-3-8-53(45)83-34-79-61-69(83)81-72(76)82-70(61)92)49-26-48-58(63(90)47-24-35(29-85)9-12-43(47)62(48)89)65(95-31-42(86)17-20-84)64(49)98-71(97-56)66(67(74)91)96-33-73-50-16-19-78-68(75)59(50)60-44(13-10-37-5-4-7-52(37)80-60)51(73)27-46(41)40(22-36)25-55(73)88/h2-3,6,8-9,12,16,20,22-24,26,37-39,42,52,54-57,60-61,66-67,69,71-72,77-81,85-88,91,93H,4-5,7,10-11,13-14,17,19,21,25,27-34,75-76H2,1H3,(H,82,92).

What are the key properties of 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal?

4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal has a molecular weight of 1340.54 g/mol, XLogP of 0.79, 10 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[49-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-5,6,29,54-tetrahydroxy-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxo-3,8,10,61-tetraoxa-46,50-diazatridecacyclo[30.21.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,56.038,47.041,45.048,53]dohexaconta-11,13(22),15(20),16,18,23,32(57),33,35(56),37,48,52-dodecaen-58-yn-12-yl]oxy]-3-hydroxybutanal is sourced from PubChem (CID 163137405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).