6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine

C44H38ClF2N5O3 — CID 175677939

IUPAC6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine
SMILESFC[C@]1(COCc2ccccc2)O[C@@H](n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc32)[C@@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C44H38ClF2N5O3/c45-39-37-40(50-42(49-39)51-44(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35)52(30-48-37)41-36(47)38(54-27-32-18-8-2-9-19-32)43(28-46,55-41)29-53-26-31-16-6-1-7-17-31/h1-25,30,36,38,41H,26-29H2,(H,49,50,51)/t36-,38-,41+,43+/m0/s1
InChIKeyRJPJCQFXJMHYMM-GROOBOCUSA-N
MW758.27 g/mol
LogP9.26
Rot. Bonds14

About 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine

6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine (PubChem CID 175677939) has the molecular formula C44H38ClF2N5O3 and a molecular weight of 758.27 g/mol. Its IUPAC name is 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine
PubChem CID175677939
Molecular FormulaC44H38ClF2N5O3
Molecular Weight758.27 g/mol
Exact Mass757.26
IUPAC Name6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine
SMILESFC[C@]1(COCc2ccccc2)O[C@@H](n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc32)[C@@H](F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C44H38ClF2N5O3/c45-39-37-40(50-42(49-39)51-44(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35)52(30-48-37)41-36(47)38(54-27-32-18-8-2-9-19-32)43(28-46,55-41)29-53-26-31-16-6-1-7-17-31/h1-25,30,36,38,41H,26-29H2,(H,49,50,51)/t36-,38-,41+,43+/m0/s1
InChIKeyRJPJCQFXJMHYMM-GROOBOCUSA-N
XLogP9.26
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.27
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 140960207
1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 175677943
6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine
CID 118595241
6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
CID 11202340
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412
1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 175677961
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444
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
propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123440699
5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 53400836
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170167606

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine?
The IUPAC name of 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine (CID 175677939) is 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine.
What is the SMILES notation for 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine?
The canonical SMILES for 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine is FC[C@]1(COCc2ccccc2)O[C@@H](n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc32)[C@@H](F)[C@@H]1OCc1ccccc1.
What is the InChIKey of 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine?
The InChIKey is RJPJCQFXJMHYMM-GROOBOCUSA-N. The full InChI is InChI=1S/C44H38ClF2N5O3/c45-39-37-40(50-42(49-39)51-44(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35)52(30-48-37)41-36(47)38(54-27-32-18-8-2-9-19-32)43(28-46,55-41)29-53-26-31-16-6-1-7-17-31/h1-25,30,36,38,41H,26-29H2,(H,49,50,51)/t36-,38-,41+,43+/m0/s1.
What are the key properties of 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine?
6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine has a molecular weight of 758.27 g/mol, XLogP of 9.26, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-N-tritylpurin-2-amine is sourced from PubChem (CID 175677939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).