9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine

C50H44FN5O3 — CID 67641094

IUPAC9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1F
InChIInChI=1S/C50H44FN5O3/c1-55(2)46-44-47(53-34-52-46)56(35-54-44)48-43(51)45(59-50(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41)42(58-48)33-57-49(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38/h3-32,34-35,42-43,45,48H,33H2,1-2H3/t42-,43-,45-,48-/m1/s1
InChIKeyJIKIUTNMDIGHGO-YAYCHGGOSA-N
MW781.93 g/mol
LogP9.51
Rot. Bonds13

About 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine

9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine (PubChem CID 67641094) has the molecular formula C50H44FN5O3 and a molecular weight of 781.93 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine
PubChem CID67641094
Molecular FormulaC50H44FN5O3
Molecular Weight781.93 g/mol
Exact Mass781.34
IUPAC Name9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1F
InChIInChI=1S/C50H44FN5O3/c1-55(2)46-44-47(53-34-52-46)56(35-54-44)48-43(51)45(59-50(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41)42(58-48)33-57-49(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38/h3-32,34-35,42-43,45,48H,33H2,1-2H3/t42-,43-,45-,48-/m1/s1
InChIKeyJIKIUTNMDIGHGO-YAYCHGGOSA-N
XLogP9.51
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.93
LogP ≤ 59.51
H-Bond Donors ≤ 50
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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate
CID 146403433
(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-ol
CID 11803319
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
CID 134322341
9-[(1S,2R,4R,5S)-4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10278142
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
1-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-4-methoxypyrimidin-2-one
CID 14608005
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 172818346
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide
CID 164586582
9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 10440825
2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol
CID 23257034
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 10168168

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine?
The IUPAC name of 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine (CID 67641094) is 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine?
The canonical SMILES for 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine is CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1F.
What is the InChIKey of 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine?
The InChIKey is JIKIUTNMDIGHGO-YAYCHGGOSA-N. The full InChI is InChI=1S/C50H44FN5O3/c1-55(2)46-44-47(53-34-52-46)56(35-54-44)48-43(51)45(59-50(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41)42(58-48)33-57-49(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38/h3-32,34-35,42-43,45,48H,33H2,1-2H3/t42-,43-,45-,48-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine?
9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine has a molecular weight of 781.93 g/mol, XLogP of 9.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine is sourced from PubChem (CID 67641094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).