1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol

C55H48N4O5 — CID 22861885

IUPAC1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol
SMILESOC1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2N=CN1Cc1ccccc1
InChIInChI=1S/C55H48N4O5/c60-49-47(37-62-54(41-24-10-2-11-25-41,42-26-12-3-13-27-42)43-28-14-4-15-29-43)63-53(59-39-56-48-51(59)57-38-58(52(48)61)36-40-22-8-1-9-23-40)50(49)64-55(44-30-16-5-17-31-44,45-32-18-6-19-33-45)46-34-20-7-21-35-46/h1-35,38-39,47,49-50,52-53,60-61H,36-37H2/t47-,49-,50-,52?,53-/m1/s1
InChIKeyHSEFTBZERDIZKO-NSIGJYFOSA-N
MW845.01 g/mol
LogP9.69
Rot. Bonds14

About 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol

1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol (PubChem CID 22861885) has the molecular formula C55H48N4O5 and a molecular weight of 845.01 g/mol. Its IUPAC name is 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol.

Molecular Properties

Compound Name1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol
PubChem CID22861885
Molecular FormulaC55H48N4O5
Molecular Weight845.01 g/mol
Exact Mass844.36
IUPAC Name1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol
SMILESOC1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2N=CN1Cc1ccccc1
InChIInChI=1S/C55H48N4O5/c60-49-47(37-62-54(41-24-10-2-11-25-41,42-26-12-3-13-27-42)43-28-14-4-15-29-43)63-53(59-39-56-48-51(59)57-38-58(52(48)61)36-40-22-8-1-9-23-40)50(49)64-55(44-30-16-5-17-31-44,45-32-18-6-19-33-45)46-34-20-7-21-35-46/h1-35,38-39,47,49-50,52-53,60-61H,36-37H2/t47-,49-,50-,52?,53-/m1/s1
InChIKeyHSEFTBZERDIZKO-NSIGJYFOSA-N
XLogP9.69
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol?
The IUPAC name of 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol (CID 22861885) is 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol.
What is the SMILES notation for 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol?
The canonical SMILES for 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol is OC1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3OC(c3ccccc3)(c3ccccc3)c3ccccc3)c2N=CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol?
The InChIKey is HSEFTBZERDIZKO-NSIGJYFOSA-N. The full InChI is InChI=1S/C55H48N4O5/c60-49-47(37-62-54(41-24-10-2-11-25-41,42-26-12-3-13-27-42)43-28-14-4-15-29-43)63-53(59-39-56-48-51(59)57-38-58(52(48)61)36-40-22-8-1-9-23-40)50(49)64-55(44-30-16-5-17-31-44,45-32-18-6-19-33-45)46-34-20-7-21-35-46/h1-35,38-39,47,49-50,52-53,60-61H,36-37H2/t47-,49-,50-,52?,53-/m1/s1.
What are the key properties of 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol?
1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol has a molecular weight of 845.01 g/mol, XLogP of 9.69, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6H-purin-6-ol is sourced from PubChem (CID 22861885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).