6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine

C23H20ClFN4O2Se — CID 10697235

IUPAC6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine
SMILESF[C@H]1[C@@H]([Se]c2ccccc2)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H20ClFN4O2Se/c24-21-19-22(27-13-26-21)29(14-28-19)23-20(32-16-9-5-2-6-10-16)18(25)17(31-23)12-30-11-15-7-3-1-4-8-15/h1-10,13-14,17-18,20,23H,11-12H2/t17-,18-,20-,23-/m1/s1
InChIKeyNUAJNSKDKOHRPQ-IVKZONNUSA-N
MW517.85 g/mol
LogP3.75
Rot. Bonds7

About 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine

6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine (PubChem CID 10697235) has the molecular formula C23H20ClFN4O2Se and a molecular weight of 517.85 g/mol. Its IUPAC name is 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine
PubChem CID10697235
Molecular FormulaC23H20ClFN4O2Se
Molecular Weight517.85 g/mol
Exact Mass518.04
IUPAC Name6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine
SMILESF[C@H]1[C@@H]([Se]c2ccccc2)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H20ClFN4O2Se/c24-21-19-22(27-13-26-21)29(14-28-19)23-20(32-16-9-5-2-6-10-16)18(25)17(31-23)12-30-11-15-7-3-1-4-8-15/h1-10,13-14,17-18,20,23H,11-12H2/t17-,18-,20-,23-/m1/s1
InChIKeyNUAJNSKDKOHRPQ-IVKZONNUSA-N
XLogP3.75
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.85
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-7-[(2S,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine
CID 10792021
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine
CID 100985058
(2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 57239848
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine
CID 102580954
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine
CID 154452540
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 70364936
[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol
CID 53375978

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine?
The IUPAC name of 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine (CID 10697235) is 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine.
What is the SMILES notation for 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine?
The canonical SMILES for 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine is F[C@H]1[C@@H]([Se]c2ccccc2)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1COCc1ccccc1.
What is the InChIKey of 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine?
The InChIKey is NUAJNSKDKOHRPQ-IVKZONNUSA-N. The full InChI is InChI=1S/C23H20ClFN4O2Se/c24-21-19-22(27-13-26-21)29(14-28-19)23-20(32-16-9-5-2-6-10-16)18(25)17(31-23)12-30-11-15-7-3-1-4-8-15/h1-10,13-14,17-18,20,23H,11-12H2/t17-,18-,20-,23-/m1/s1.
What are the key properties of 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine?
6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine has a molecular weight of 517.85 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine is sourced from PubChem (CID 10697235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).