9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one

C29H26N4O4 — CID 135541548

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C29H26N4O4/c34-23-16-25(33-19-32-26-27(33)30-18-31-28(26)35)37-24(23)17-36-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19,23-25,34H,16-17H2,(H,30,31,35)/t23-,24+,25+/m0/s1
InChIKeyIIUOCTOEVNXRTP-ISJGIBHGSA-N
MW494.55 g/mol
LogP3.78
Rot. Bonds7

About 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one

9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135541548) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135541548
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C29H26N4O4/c34-23-16-25(33-19-32-26-27(33)30-18-31-28(26)35)37-24(23)17-36-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19,23-25,34H,16-17H2,(H,30,31,35)/t23-,24+,25+/m0/s1
InChIKeyIIUOCTOEVNXRTP-ISJGIBHGSA-N
XLogP3.78
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135541548) is 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is IIUOCTOEVNXRTP-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H26N4O4/c34-23-16-25(33-19-32-26-27(33)30-18-31-28(26)35)37-24(23)17-36-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19,23-25,34H,16-17H2,(H,30,31,35)/t23-,24+,25+/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 494.55 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135541548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).