2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one

C48H41N5O4 — CID 162409388

IUPAC2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2C1COCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C48H41N5O4/c54-45-43-44(50-46(51-45)52-47(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)53(34-49-43)42-33-55-31-41(57-42)32-56-48(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,34,41-42H,31-33H2,(H2,50,51,52,54)
InChIKeyGBLOVAACXMNYRK-UHFFFAOYSA-N
MW751.89 g/mol
LogP8.45
Rot. Bonds12

About 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one

2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one (PubChem CID 162409388) has the molecular formula C48H41N5O4 and a molecular weight of 751.89 g/mol. Its IUPAC name is 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one
PubChem CID162409388
Molecular FormulaC48H41N5O4
Molecular Weight751.89 g/mol
Exact Mass751.32
IUPAC Name2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2C1COCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C48H41N5O4/c54-45-43-44(50-46(51-45)52-47(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)53(34-49-43)42-33-55-31-41(57-42)32-56-48(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,34,41-42H,31-33H2,(H2,50,51,52,54)
InChIKeyGBLOVAACXMNYRK-UHFFFAOYSA-N
XLogP8.45
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3R,4S,5R)-3-hydroxy-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136195725
1-(cyclohexyl)methyl-5''-O-tritylinosine
CID 16082760
1-(cyclopropyl)methyl-5''-O-tritylinosine
CID 16082776
5'-O-trityl-1-benzylinosine
CID 16082777
2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
CID 135925138
9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136183879
1-propyl-5''-O-tritylinosine
CID 16082758
1-allyl-5''-O-tritylinosine
CID 16082759
7-[2,3-Bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 2815004
propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 137133329
9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
CID 136076510
5'-O-tritylinosine
CID 135526599

Frequently Asked Questions

What is the IUPAC name of 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one (CID 162409388) is 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one is O=c1[nH]c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2C1COCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one?
The InChIKey is GBLOVAACXMNYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N5O4/c54-45-43-44(50-46(51-45)52-47(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)53(34-49-43)42-33-55-31-41(57-42)32-56-48(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,34,41-42H,31-33H2,(H2,50,51,52,54).
What are the key properties of 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one?
2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one has a molecular weight of 751.89 g/mol, XLogP of 8.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 162409388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).