[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate

C43H43N5O14 — CID 11967312

About [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 11967312) has the molecular formula C43H43N5O14 and a molecular weight of 853.84 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate
• PubChem CID: 11967312
• Molecular Formula: C43H43N5O14
• Molecular Weight: 853.84 g/mol
• Exact Mass: 853.28
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C(=O)c5ccccc5)C(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C43H43N5O14/c1-24(50)56-21-31-35(58-25(2)51)36(59-26(3)52)37(57-20-27-13-7-4-8-14-27)43(61-31)62-34-30(19-49)60-42(33(34)53)47-23-46-32-38(47)44-22-45-39(32)48(40(54)28-15-9-5-10-16-28)41(55)29-17-11-6-12-18-29/h4-18,22-23,30-31,33-37,42-43,49,53H,19-21H2,1-3H3/t30-,31-,33-,34-,35-,36+,37-,42-,43-/m1/s1
• InChIKey: STBIWEHDWKBVSQ-BASZRKHBSA-N
• XLogP: 2.69
• TPSA: 237.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.84
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate (CID 11967312) is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C(=O)c5ccccc5)C(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate?

The InChIKey is STBIWEHDWKBVSQ-BASZRKHBSA-N. The full InChI is InChI=1S/C43H43N5O14/c1-24(50)56-21-31-35(58-25(2)51)36(59-26(3)52)37(57-20-27-13-7-4-8-14-27)43(61-31)62-34-30(19-49)60-42(33(34)53)47-23-46-32-38(47)44-22-45-39(32)48(40(54)28-15-9-5-10-16-28)41(55)29-17-11-6-12-18-29/h4-18,22-23,30-31,33-37,42-43,49,53H,19-21H2,1-3H3/t30-,31-,33-,34-,35-,36+,37-,42-,43-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 853.84 g/mol, XLogP of 2.69, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11967312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).