4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal

C68H83N9O17 — CID 163182135

About 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal

4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal (PubChem CID 163182135) has the molecular formula C68H83N9O17 and a molecular weight of 1298.46 g/mol. Its IUPAC name is 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal.

Molecular Properties

• Compound Name: 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal
• PubChem CID: 163182135
• Molecular Formula: C68H83N9O17
• Molecular Weight: 1298.46 g/mol
• Exact Mass: 1297.59
• IUPAC Name: 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal
• SMILES: CNCc1cc2cc(c1)C(CCO)C(O)C(C1=CCNC(NNCC(C)O)=C1)COC1C3Oc4c(cc5c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C5=O)C(c4ccccc4N4CNC5C(=O)NC(N)NC54)C4CCC(O)C(C#CC(O)(C(COC4)O3)C1O)C2
• InChI: InChI=1S/C68H83N9O17/c1-34(81)26-73-76-53-24-38(12-16-71-53)49-31-92-62-63(87)68(89)15-11-39(20-36-19-37(27-70-2)22-41(21-36)43(14-18-79)57(49)84)51(83)10-8-40-29-90-32-52(68)93-66(62)94-60-48(54(40)45-5-3-4-6-50(45)77-33-72-56-64(77)74-67(69)75-65(56)88)25-47-55(61(60)91-30-42(82)13-17-78)59(86)46-23-35(28-80)7-9-44(46)58(47)85/h3-7,9,12,17,19,21-25,34,39-40,42-43,49,51-52,54,56-57,62-64,66-67,70-74,76,79-84,87,89H,8,10,13-14,16,18,20,26-33,69H2,1-2H3,(H,75,88)
• InChIKey: ZMYUILZJZGOJJE-UHFFFAOYSA-N
• XLogP: -1.30
• TPSA: 389.74 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.46
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal?

The IUPAC name of 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal (CID 163182135) is 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal.

What is the SMILES notation for 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal?

The canonical SMILES for 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal is CNCc1cc2cc(c1)C(CCO)C(O)C(C1=CCNC(NNCC(C)O)=C1)COC1C3Oc4c(cc5c(c4OCC(O)CC=O)C(=O)c4cc(CO)ccc4C5=O)C(c4ccccc4N4CNC5C(=O)NC(N)NC54)C4CCC(O)C(C#CC(O)(C(COC4)O3)C1O)C2.

What is the InChIKey of 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal?

The InChIKey is ZMYUILZJZGOJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H83N9O17/c1-34(81)26-73-76-53-24-38(12-16-71-53)49-31-92-62-63(87)68(89)15-11-39(20-36-19-37(27-70-2)22-41(21-36)43(14-18-79)57(49)84)51(83)10-8-40-29-90-32-52(68)93-66(62)94-60-48(54(40)45-5-3-4-6-50(45)77-33-72-56-64(77)74-67(69)75-65(56)88)25-47-55(61(60)91-30-42(82)13-17-78)59(86)46-23-35(28-80)7-9-44(46)58(47)85/h3-7,9,12,17,19,21-25,34,39-40,42-43,49,51-52,54,56-57,62-64,66-67,70-74,76,79-84,87,89H,8,10,13-14,16,18,20,26-33,69H2,1-2H3,(H,75,88).

What are the key properties of 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal?

4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal has a molecular weight of 1298.46 g/mol, XLogP of -1.30, 17 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[21-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-2,3,8,17-tetrahydroxy-9-(2-hydroxyethyl)-29-(hydroxymethyl)-7-[6-[2-(2-hydroxypropyl)hydrazinyl]-1,2-dihydropyridin-4-yl]-12-(methylaminomethyl)-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10(44),11,13,22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal is sourced from PubChem (CID 163182135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).