1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one

C36H34N4O5 — CID 22861884

IUPAC1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
SMILESO=C1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3O)c2NCN1Cc1ccccc1
InChIInChI=1S/C36H34N4O5/c41-31-29(22-44-36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28)45-35(32(31)42)40-24-37-30-33(40)38-23-39(34(30)43)21-25-13-5-1-6-14-25/h1-20,24,29,31-32,35,38,41-42H,21-23H2/t29-,31-,32-,35-/m1/s1
InChIKeyLJUFPSGUCLTODI-QSYCCZFCSA-N
MW602.69 g/mol
LogP4.54
Rot. Bonds9

About 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one

1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one (PubChem CID 22861884) has the molecular formula C36H34N4O5 and a molecular weight of 602.69 g/mol. Its IUPAC name is 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one.

Molecular Properties

Compound Name1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
PubChem CID22861884
Molecular FormulaC36H34N4O5
Molecular Weight602.69 g/mol
Exact Mass602.25
IUPAC Name1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
SMILESO=C1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3O)c2NCN1Cc1ccccc1
InChIInChI=1S/C36H34N4O5/c41-31-29(22-44-36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28)45-35(32(31)42)40-24-37-30-33(40)38-23-39(34(30)43)21-25-13-5-1-6-14-25/h1-20,24,29,31-32,35,38,41-42H,21-23H2/t29-,31-,32-,35-/m1/s1
InChIKeyLJUFPSGUCLTODI-QSYCCZFCSA-N
XLogP4.54
TPSA109.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
The IUPAC name of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one (CID 22861884) is 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one.
What is the SMILES notation for 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
The canonical SMILES for 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one is O=C1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3O)c2NCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
The InChIKey is LJUFPSGUCLTODI-QSYCCZFCSA-N. The full InChI is InChI=1S/C36H34N4O5/c41-31-29(22-44-36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28)45-35(32(31)42)40-24-37-30-33(40)38-23-39(34(30)43)21-25-13-5-1-6-14-25/h1-20,24,29,31-32,35,38,41-42H,21-23H2/t29-,31-,32-,35-/m1/s1.
What are the key properties of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one has a molecular weight of 602.69 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one is sourced from PubChem (CID 22861884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).