4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal

C56H72N8O15 — CID 163182809

About 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal

4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal (PubChem CID 163182809) has the molecular formula C56H72N8O15 and a molecular weight of 1097.23 g/mol. Its IUPAC name is 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal.

Molecular Properties

• Compound Name: 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal
• PubChem CID: 163182809
• Molecular Formula: C56H72N8O15
• Molecular Weight: 1097.23 g/mol
• Exact Mass: 1096.51
• IUPAC Name: 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal
• SMILES: CC(O)CNNC1=CC(CCOC2C3Oc4c(cc5c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C5=O)C(c4ccccc4N4CNC5C(=O)NC(N)NC54)C(CCCO)COC4(CCCC4)C(O3)C(O)C2O)=CCN1
• InChI: InChI=1S/C56H72N8O15/c1-29(68)24-60-63-40-22-30(12-17-58-40)14-20-75-50-46(72)47(73)51-56(15-4-5-16-56)77-26-32(7-6-18-65)41(35-8-2-3-9-39(35)64-28-59-43-52(64)61-55(57)62-53(43)74)38-23-37-42(45(71)36-21-31(25-67)10-11-34(36)44(37)70)49(48(38)78-54(50)79-51)76-27-33(69)13-19-66/h2-3,8-12,19,21-23,29,32-33,41,43,46-47,50-52,54-55,58-61,63,65,67-69,72-73H,4-7,13-18,20,24-28,57H2,1H3,(H,62,74)
• InChIKey: ZULRRTJEMOMCHL-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 337.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.23
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?

The IUPAC name of 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal (CID 163182809) is 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal.

What is the SMILES notation for 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?

The canonical SMILES for 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal is CC(O)CNNC1=CC(CCOC2C3Oc4c(cc5c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C5=O)C(c4ccccc4N4CNC5C(=O)NC(N)NC54)C(CCCO)COC4(CCCC4)C(O3)C(O)C2O)=CCN1.

What is the InChIKey of 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?

The InChIKey is ZULRRTJEMOMCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72N8O15/c1-29(68)24-60-63-40-22-30(12-17-58-40)14-20-75-50-46(72)47(73)51-56(15-4-5-16-56)77-26-32(7-6-18-65)41(35-8-2-3-9-39(35)64-28-59-43-52(64)61-55(57)62-53(43)74)38-23-37-42(45(71)36-21-31(25-67)10-11-34(36)44(37)70)49(48(38)78-54(50)79-51)76-27-33(69)13-19-66/h2-3,8-12,19,21-23,29,32-33,41,43,46-47,50-52,54-55,58-61,63,65,67-69,72-73H,4-7,13-18,20,24-28,57H2,1H3,(H,62,74).

What are the key properties of 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?

4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal has a molecular weight of 1097.23 g/mol, XLogP of -0.38, 19 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-25-[2-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]ethoxy]-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal is sourced from PubChem (CID 163182809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).