N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C17H16FN5O4 — CID 66650745

IUPACN-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1F)c1ccccc1
InChIInChI=1S/C17H16FN5O4/c18-11-13(25)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26)/t10-,11?,13-,17-/m1/s1
InChIKeyHLJZTLWDAQVZBU-QQDXMSKCSA-N
MW373.34 g/mol
LogP0.67
Rot. Bonds4

About N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 66650745) has the molecular formula C17H16FN5O4 and a molecular weight of 373.34 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID66650745
Molecular FormulaC17H16FN5O4
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC NameN-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1F)c1ccccc1
InChIInChI=1S/C17H16FN5O4/c18-11-13(25)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26)/t10-,11?,13-,17-/m1/s1
InChIKeyHLJZTLWDAQVZBU-QQDXMSKCSA-N
XLogP0.67
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate
CID 155762460
N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 153293781
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071389

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 66650745) is N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1F)c1ccccc1.
What is the InChIKey of N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is HLJZTLWDAQVZBU-QQDXMSKCSA-N. The full InChI is InChI=1S/C17H16FN5O4/c18-11-13(25)10(6-24)27-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,19,20,22,26)/t10-,11?,13-,17-/m1/s1.
What are the key properties of N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 373.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 66650745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).