(3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal

C64H74N8O16 — CID 163121745

About (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal

(3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal (PubChem CID 163121745) has the molecular formula C64H74N8O16 and a molecular weight of 1211.34 g/mol. Its IUPAC name is (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal.

Molecular Properties

• Compound Name: (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal
• PubChem CID: 163121745
• Molecular Formula: C64H74N8O16
• Molecular Weight: 1211.34 g/mol
• Exact Mass: 1210.52
• IUPAC Name: (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal
• SMILES: C[C@H](O)CNNC1=CC([C@@H]2CO[C@H]3[C@@H]4Oc5c(cc6c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C6=O)[C@H](c5ccccc5N5CN[C@H]6C(=O)N[C@@H](N)N[C@H]65)[C@H]5CC[C@@H](O)[C@@H](C#C[C@@](O)([C@@H]3O)[C@@H](COC5)O4)Cc3cccc(c3)C[C@H]2O)=CCN1
• InChI: InChI=1S/C64H74N8O16/c1-32(75)25-68-71-50-23-36(14-17-66-50)45-29-86-58-59(81)64(83)16-13-37(20-33-5-4-6-34(19-33)22-48(45)78)47(77)12-10-38-27-84-30-49(64)87-62(58)88-56-44(51(38)41-7-2-3-8-46(41)72-31-67-53-60(72)69-63(65)70-61(53)82)24-43-52(57(56)85-28-39(76)15-18-73)55(80)42-21-35(26-74)9-11-40(42)54(43)79/h2-9,11,14,18-19,21,23-24,32,37-39,45,47-49,51,53,58-60,62-63,66-69,71,74-78,81,83H,10,12,15,17,20,22,25-31,65H2,1H3,(H,70,82)/t32-,37-,38-,39+,45-,47+,48+,49+,51-,53+,58+,59+,60-,62-,63-,64-/m0/s1
• InChIKey: BTPMMKYAXGSKKR-OQADEXMYSA-N
• XLogP: -0.94
• TPSA: 357.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.34
LogP ≤ 5	-0.94
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal?

The IUPAC name of (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal (CID 163121745) is (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal.

What is the SMILES notation for (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal?

The canonical SMILES for (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal is C[C@H](O)CNNC1=CC([C@@H]2CO[C@H]3[C@@H]4Oc5c(cc6c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C6=O)[C@H](c5ccccc5N5CN[C@H]6C(=O)N[C@@H](N)N[C@H]65)[C@H]5CC[C@@H](O)[C@@H](C#C[C@@](O)([C@@H]3O)[C@@H](COC5)O4)Cc3cccc(c3)C[C@H]2O)=CCN1.

What is the InChIKey of (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal?

The InChIKey is BTPMMKYAXGSKKR-OQADEXMYSA-N. The full InChI is InChI=1S/C64H74N8O16/c1-32(75)25-68-71-50-23-36(14-17-66-50)45-29-86-58-59(81)64(83)16-13-37(20-33-5-4-6-34(19-33)22-48(45)78)47(77)12-10-38-27-84-30-49(64)87-62(58)88-56-44(51(38)41-7-2-3-8-46(41)72-31-67-53-60(72)69-63(65)70-61(53)82)24-43-52(57(56)85-28-39(76)15-18-73)55(80)42-21-35(26-74)9-11-40(42)54(43)79/h2-9,11,14,18-19,21,23-24,32,37-39,45,47-49,51,53,58-60,62-63,66-69,71,74-78,81,83H,10,12,15,17,20,22,25-31,65H2,1H3,(H,70,82)/t32-,37-,38-,39+,45-,47+,48+,49+,51-,53+,58+,59+,60-,62-,63-,64-/m0/s1.

What are the key properties of (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal?

(3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal has a molecular weight of 1211.34 g/mol, XLogP of -0.94, 13 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(1S,2R,3S,4S,7S,8R,16S,17R,20S,21S,37R)-21-[2-[(2S,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-2,3,8,17-tetrahydroxy-29-(hydroxymethyl)-7-[6-[2-[(2S)-2-hydroxypropyl]hydrazinyl]-1,2-dihydropyridin-4-yl]-25,32-dioxo-5,36,38,40-tetraoxaoctacyclo[18.18.3.22,16.110,14.04,37.022,35.024,33.026,31]tetratetraconta-10,12,14(44),22,24(33),26(31),27,29,34-nonaen-42-yn-34-yl]oxy]-3-hydroxybutanal is sourced from PubChem (CID 163121745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).