4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal

C72H82N8O16 — CID 163175447

About 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal

4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal (PubChem CID 163175447) has the molecular formula C72H82N8O16 and a molecular weight of 1315.49 g/mol. Its IUPAC name is 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal.

Molecular Properties

• Compound Name: 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal
• PubChem CID: 163175447
• Molecular Formula: C72H82N8O16
• Molecular Weight: 1315.49 g/mol
• Exact Mass: 1314.58
• IUPAC Name: 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal
• SMILES: NC1=C2C(=CCN1)C13COC4C5Oc6c(cc7c(c6OCC(O)CC=O)C(=O)c6cc(CO)ccc6C7=O)C(c6ccccc6N6CNC7C(=O)NC(N)NC76)C6CCC(O)C(C#CC(O)(C(COC6)O5)C4O)Cc4ccc(c(c4)C(CCO)C1O)CC3=CC2NC1CCCC1
• InChI: InChI=1S/C72H82N8O16/c73-66-57-50(16-20-75-66)71-33-94-63-65(89)72(91)19-15-38(23-35-9-11-37(46(24-35)44(18-22-82)64(71)88)26-40(71)27-51(57)77-41-5-1-2-6-41)53(85)14-12-39-30-92-32-54(72)95-69(63)96-61-49(55(39)45-7-3-4-8-52(45)80-34-76-58-67(80)78-70(74)79-68(58)90)28-48-56(62(61)93-31-42(84)17-21-81)60(87)47-25-36(29-83)10-13-43(47)59(48)86/h3-4,7-11,13,16,21,24-25,27-28,38-39,41-42,44,51,53-55,58,63-65,67,69-70,75-78,82-85,88-89,91H,1-2,5-6,12,14,17-18,20,22-23,26,29-34,73-74H2,(H,79,90)
• InChIKey: XBIIDJKMZBZCAW-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 371.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.49
LogP ≤ 5	0.61
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-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal?

The IUPAC name of 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal (CID 163175447) is 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal.

What is the SMILES notation for 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal?

The canonical SMILES for 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal is NC1=C2C(=CCN1)C13COC4C5Oc6c(cc7c(c6OCC(O)CC=O)C(=O)c6cc(CO)ccc6C7=O)C(c6ccccc6N6CNC7C(=O)NC(N)NC76)C6CCC(O)C(C#CC(O)(C(COC6)O5)C4O)Cc4ccc(c(c4)C(CCO)C1O)CC3=CC2NC1CCCC1.

What is the InChIKey of 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal?

The InChIKey is XBIIDJKMZBZCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H82N8O16/c73-66-57-50(16-20-75-66)71-33-94-63-65(89)72(91)19-15-38(23-35-9-11-37(46(24-35)44(18-22-82)64(71)88)26-40(71)27-51(57)77-41-5-1-2-6-41)53(85)14-12-39-30-92-32-54(72)95-69(63)96-61-49(55(39)45-7-3-4-8-52(45)80-34-76-58-67(80)78-70(74)79-68(58)90)28-48-56(62(61)93-31-42(84)17-21-81)60(87)47-25-36(29-83)10-13-43(47)59(48)86/h3-4,7-11,13,16,21,24-25,27-28,38-39,41-42,44,51,53-55,58,63-65,67,69-70,75-78,82-85,88-89,91H,1-2,5-6,12,14,17-18,20,22-23,26,29-34,73-74H2,(H,79,90).

What are the key properties of 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal?

4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal has a molecular weight of 1315.49 g/mol, XLogP of 0.61, 12 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[41-amino-25-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-39-(cyclopentylamino)-5,6,29,46-tetrahydroxy-47-(2-hydroxyethyl)-17-(hydroxymethyl)-14,21-dioxo-3,8,10,53-tetraoxa-42-azaundecacyclo[30.13.4.37,26.26,30.01,37.04,9.011,24.013,22.015,20.035,48.040,45]tetrapentaconta-11,13(22),15(20),16,18,23,32(49),33,35(48),37,40,44-dodecaen-50-yn-12-yl]oxy]-3-hydroxybutanal is sourced from PubChem (CID 163175447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).