2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione

C56H50N6O12 — CID 122225317

About 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione

2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione (PubChem CID 122225317) has the molecular formula C56H50N6O12 and a molecular weight of 999.05 g/mol. Its IUPAC name is 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione
• PubChem CID: 122225317
• Molecular Formula: C56H50N6O12
• Molecular Weight: 999.05 g/mol
• Exact Mass: 998.35
• IUPAC Name: 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCc5ccc([N+](=O)[O-])cc5)nc(NCc5c(OC)cc6c(c5OC)C(=O)c5ccccc5C6=O)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C56H50N6O12/c1-68-38-22-16-35(17-23-38)56(34-10-6-5-7-11-34,36-18-24-39(69-2)25-19-36)73-31-46-44(63)29-47(74-46)61-32-58-49-53(61)59-55(60-54(49)72-27-26-33-14-20-37(21-15-33)62(66)67)57-30-43-45(70-3)28-42-48(52(43)71-4)51(65)41-13-9-8-12-40(41)50(42)64/h5-25,28,32,44,46-47,63H,26-27,29-31H2,1-4H3,(H,57,59,60)/t44-,46+,47+/m0/s1
• InChIKey: SNHOIDDVFSUJMC-WANSEKSZSA-N
• XLogP: 8.44
• TPSA: 217.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.05
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione?

The IUPAC name of 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione (CID 122225317) is 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione.

What is the SMILES notation for 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione?

The canonical SMILES for 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCc5ccc([N+](=O)[O-])cc5)nc(NCc5c(OC)cc6c(c5OC)C(=O)c5ccccc5C6=O)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione?

The InChIKey is SNHOIDDVFSUJMC-WANSEKSZSA-N. The full InChI is InChI=1S/C56H50N6O12/c1-68-38-22-16-35(17-23-38)56(34-10-6-5-7-11-34,36-18-24-39(69-2)25-19-36)73-31-46-44(63)29-47(74-46)61-32-58-49-53(61)59-55(60-54(49)72-27-26-33-14-20-37(21-15-33)62(66)67)57-30-43-45(70-3)28-42-48(52(43)71-4)51(65)41-13-9-8-12-40(41)50(42)64/h5-25,28,32,44,46-47,63H,26-27,29-31H2,1-4H3,(H,57,59,60)/t44-,46+,47+/m0/s1.

What are the key properties of 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione?

2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione has a molecular weight of 999.05 g/mol, XLogP of 8.44, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]amino]methyl]-1,3-dimethoxyanthracene-9,10-dione is sourced from PubChem (CID 122225317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).