(3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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

C53H65N7O14 — CID 163121608

About (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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

(3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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 163121608) has the molecular formula C53H65N7O14 and a molecular weight of 1024.14 g/mol. Its IUPAC name is (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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: (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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: 163121608
• Molecular Formula: C53H65N7O14
• Molecular Weight: 1024.14 g/mol
• Exact Mass: 1023.46
• IUPAC Name: (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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: NC1=CC(CCO[C@@H]2[C@H]3Oc4c(cc5c(c4OC[C@H](O)CC=O)C(=O)c4cc(CO)ccc4C5=O)[C@H](c4ccccc4N4CN[C@H]5C(=O)N[C@H](N)N[C@@H]54)[C@H](CCCO)COC4(CCCC4)[C@H](O3)[C@H](O)[C@H]2O)=CCN1
• InChI: InChI=1S/C53H65N7O14/c54-37-21-27(11-16-56-37)13-19-70-47-43(67)44(68)48-53(14-3-4-15-53)72-24-29(6-5-17-61)38(32-7-1-2-8-36(32)60-26-57-40-49(60)58-52(55)59-50(40)69)35-22-34-39(42(66)33-20-28(23-63)9-10-31(33)41(34)65)46(45(35)73-51(47)74-48)71-25-30(64)12-18-62/h1-2,7-11,18,20-22,29-30,38,40,43-44,47-49,51-52,56-58,61,63-64,67-68H,3-6,12-17,19,23-26,54-55H2,(H,59,69)/t29-,30-,38+,40-,43-,44-,47+,48-,49-,51+,52-/m1/s1
• InChIKey: BSJINCSQORVAAC-XYLLSOSZSA-N
• XLogP: 0.10
• TPSA: 318.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.14
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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 (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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 163121608) is (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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 (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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 (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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 NC1=CC(CCO[C@@H]2[C@H]3Oc4c(cc5c(c4OC[C@H](O)CC=O)C(=O)c4cc(CO)ccc4C5=O)[C@H](c4ccccc4N4CN[C@H]5C(=O)N[C@H](N)N[C@@H]54)[C@H](CCCO)COC4(CCCC4)[C@H](O3)[C@H](O)[C@H]2O)=CCN1.

What is the InChIKey of (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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 BSJINCSQORVAAC-XYLLSOSZSA-N. The full InChI is InChI=1S/C53H65N7O14/c54-37-21-27(11-16-56-37)13-19-70-47-43(67)44(68)48-53(14-3-4-15-53)72-24-29(6-5-17-61)38(32-7-1-2-8-36(32)60-26-57-40-49(60)58-52(55)59-50(40)69)35-22-34-39(42(66)33-20-28(23-63)9-10-31(33)41(34)65)46(45(35)73-51(47)74-48)71-25-30(64)12-18-62/h1-2,7-11,18,20-22,29-30,38,40,43-44,47-49,51-52,56-58,61,63-64,67-68H,3-6,12-17,19,23-26,54-55H2,(H,59,69)/t29-,30-,38+,40-,43-,44-,47+,48-,49-,51+,52-/m1/s1.

What are the key properties of (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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?

(3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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 1024.14 g/mol, XLogP of 0.10, 15 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(1R,17S,18S,22R,23R,24R,25S)-25-[2-(6-amino-1,2-dihydropyridin-4-yl)ethoxy]-17-[2-[(2R,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24-dihydroxy-9-(hydroxymethyl)-18-(3-hydroxypropyl)-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 163121608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).