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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-12-yl]oxy-3-hydroxybutanal

C80H95N9O16 — CID 163154581

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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-12-yl]oxy-3-hydroxybutanal (PubChem CID 163154581) has the molecular formula C80H95N9O16 and a molecular weight of 1438.69 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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-12-yl]oxy-3-hydroxybutanal
• PubChem CID: 163154581
• Molecular Formula: C80H95N9O16
• Molecular Weight: 1438.69 g/mol
• Exact Mass: 1437.69
• 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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-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)(C1O)C(O4)C1(CCCC1)OC5)C2)C(O)C3CCO
• InChI: InChI=1S/C80H95N9O16/c1-83-33-44-28-40-27-42-17-23-80(100)71(98)69(102-37-79-55-18-24-84-72(81)62(55)63-48(15-12-41-7-6-9-57(41)86-63)56(79)32-50(44)51(30-40)47(20-26-91)70(79)97)75-104-67-54(31-53-61(68(67)101-36-45(93)19-25-90)66(96)52-29-39(34-92)11-14-46(52)65(53)95)60(43(13-16-59(42)94)35-103-78(76(80)105-75)21-4-5-22-78)49-8-2-3-10-58(49)89-38-85-64-73(89)87-77(82)88-74(64)99/h2-3,8,10-11,14,18,25,28-31,41-43,45,47,57,59-60,63-64,69-71,73,75-77,83-87,91-94,97-98,100H,4-7,9,12-13,15-16,19-22,24,26-27,32-38,81-82H2,1H3,(H,88,99)
• InChIKey: OPTCEKODGIVLDM-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 383.50 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.69
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-12-yl]oxy-3-hydroxybutanal (CID 163154581) 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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-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)(C1O)C(O4)C1(CCCC1)OC5)C2)C(O)C3CCO.

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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-12-yl]oxy-3-hydroxybutanal?

The InChIKey is OPTCEKODGIVLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H95N9O16/c1-83-33-44-28-40-27-42-17-23-80(100)71(98)69(102-37-79-55-18-24-84-72(81)62(55)63-48(15-12-41-7-6-9-57(41)86-63)56(79)32-50(44)51(30-40)47(20-26-91)70(79)97)75-104-67-54(31-53-61(68(67)101-36-45(93)19-25-90)66(96)52-29-39(34-92)11-14-46(52)65(53)95)60(43(13-16-59(42)94)35-103-78(76(80)105-75)21-4-5-22-78)49-8-2-3-10-58(49)89-38-85-64-73(89)87-77(82)88-74(64)99/h2-3,8,10-11,14,18,25,28-31,41-43,45,47,57,59-60,63-64,69-71,73,75-77,83-87,91-94,97-98,100H,4-7,9,12-13,15-16,19-22,24,26-27,32-38,81-82H2,1H3,(H,88,99).

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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-12-yl]oxy-3-hydroxybutanal has a molecular weight of 1438.69 g/mol, XLogP of 2.03, 12 rotatable bonds, 15 hydrogen bond donors, and 24 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-55-(2-hydroxyethyl)-17-(hydroxymethyl)-34-(methylaminomethyl)-14,21-dioxospiro[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),16,18,23,32,34,37,48,52,56-dodecaen-58-yne-62,1'-cyclopentane]-12-yl]oxy-3-hydroxybutanal is sourced from PubChem (CID 163154581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).