9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one

C47H41N5O3 — CID 135600907

IUPAC9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one
SMILESO=c1[nH]c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2CC(O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H41N5O3/c53-41(31-32-55-47(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)33-52-34-48-42-43(52)49-45(50-44(42)54)51-46(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,34,41,53H,31-33H2,(H2,49,50,51,54)
InChIKeyDJPJSEVLTJSOHR-UHFFFAOYSA-N
MW723.88 g/mol
LogP8.28
Rot. Bonds14

About 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one

9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one (PubChem CID 135600907) has the molecular formula C47H41N5O3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one
PubChem CID135600907
Molecular FormulaC47H41N5O3
Molecular Weight723.88 g/mol
Exact Mass723.32
IUPAC Name9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one
SMILESO=c1[nH]c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2CC(O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H41N5O3/c53-41(31-32-55-47(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)33-52-34-48-42-43(52)49-45(50-44(42)54)51-46(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,34,41,53H,31-33H2,(H2,49,50,51,54)
InChIKeyDJPJSEVLTJSOHR-UHFFFAOYSA-N
XLogP8.28
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.88
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 135423420
9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one
CID 162406854
N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174183784
N-[9-[(2S)-2-hydroxy-4,4-bis(4-methoxyphenyl)-4-phenylbutyl]-6-oxo-1H-purin-2-yl]acetamide
CID 170699597
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
1,5-ditrityloxypentan-3-ol
CID 140507927
(2S,3R)-3-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-[(4-methoxyphenyl)-diphenylmethoxy]-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]propanal
CID 135430501
[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate
CID 167444418
9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 174114286
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 136691182
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136635712
9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one
CID 136502530

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one?
The IUPAC name of 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one (CID 135600907) is 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one.
What is the SMILES notation for 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one?
The canonical SMILES for 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one is O=c1[nH]c(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2CC(O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one?
The InChIKey is DJPJSEVLTJSOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N5O3/c53-41(31-32-55-47(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)33-52-34-48-42-43(52)49-45(50-44(42)54)51-46(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,34,41,53H,31-33H2,(H2,49,50,51,54).
What are the key properties of 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one?
9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one has a molecular weight of 723.88 g/mol, XLogP of 8.28, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxy-4-trityloxybutyl)-2-(tritylamino)-1H-purin-6-one is sourced from PubChem (CID 135600907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).