2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione

C41H39N7O9 — CID 22094592

About 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione

2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione (PubChem CID 22094592) has the molecular formula C41H39N7O9 and a molecular weight of 773.80 g/mol. Its IUPAC name is 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione
• PubChem CID: 22094592
• Molecular Formula: C41H39N7O9
• Molecular Weight: 773.80 g/mol
• Exact Mass: 773.28
• IUPAC Name: 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(N)nc43)[C@H](OCC[N+]3([O-])C(=O)c4ccccc4C3=O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H39N7O9/c1-53-27-16-12-25(13-17-27)41(24-8-4-3-5-9-24,26-14-18-28(54-2)19-15-26)56-22-31-33(49)34(37(57-31)47-23-44-32-35(42)45-40(43)46-36(32)47)55-21-20-48(52)38(50)29-10-6-7-11-30(29)39(48)51/h3-19,23,31,33-34,37,49H,20-22H2,1-2H3,(H4,42,43,45,46)/t31-,33-,34-,37-/m1/s1
• InChIKey: LEIBMPHWFMXBOG-SPBWOXKUSA-N
• XLogP: 3.97
• TPSA: 219.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.80
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione?

The IUPAC name of 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione (CID 22094592) is 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione.

What is the SMILES notation for 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione?

The canonical SMILES for 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(N)nc43)[C@H](OCC[N+]3([O-])C(=O)c4ccccc4C3=O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione?

The InChIKey is LEIBMPHWFMXBOG-SPBWOXKUSA-N. The full InChI is InChI=1S/C41H39N7O9/c1-53-27-16-12-25(13-17-27)41(24-8-4-3-5-9-24,26-14-18-28(54-2)19-15-26)56-22-31-33(49)34(37(57-31)47-23-44-32-35(42)45-40(43)46-36(32)47)55-21-20-48(52)38(50)29-10-6-7-11-30(29)39(48)51/h3-19,23,31,33-34,37,49H,20-22H2,1-2H3,(H4,42,43,45,46)/t31-,33-,34-,37-/m1/s1.

What are the key properties of 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione?

2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione has a molecular weight of 773.80 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione is sourced from PubChem (CID 22094592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).