9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one

C29H28N4O5 — CID 135541549

IUPAC9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H](CO)O[C@@H](CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N4O5/c34-16-24(38-25(17-35)33-20-32-26-27(33)30-19-31-28(26)36)18-37-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,19-20,24-25,34-35H,16-18H2,(H,30,31,36)/t24-,25+/m0/s1
InChIKeyIQHIPBFKLLUKGJ-LOSJGSFVSA-N
MW512.57 g/mol
LogP3.00
Rot. Bonds11

About 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one

9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one (PubChem CID 135541549) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one
PubChem CID135541549
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H](CO)O[C@@H](CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N4O5/c34-16-24(38-25(17-35)33-20-32-26-27(33)30-19-31-28(26)36)18-37-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,19-20,24-25,34-35H,16-18H2,(H,30,31,36)/t24-,25+/m0/s1
InChIKeyIQHIPBFKLLUKGJ-LOSJGSFVSA-N
XLogP3.00
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.00
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 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one?
The IUPAC name of 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one (CID 135541549) is 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one.
What is the SMILES notation for 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one?
The canonical SMILES for 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H](CO)O[C@@H](CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one?
The InChIKey is IQHIPBFKLLUKGJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H28N4O5/c34-16-24(38-25(17-35)33-20-32-26-27(33)30-19-31-28(26)36)18-37-29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,19-20,24-25,34-35H,16-18H2,(H,30,31,36)/t24-,25+/m0/s1.
What are the key properties of 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one?
9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one has a molecular weight of 512.57 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-2-hydroxy-1-[(2S)-1-hydroxy-3-trityloxypropan-2-yl]oxyethyl]-1H-purin-6-one is sourced from PubChem (CID 135541549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).