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

C21H25FN6O5 — CID 169074196

IUPACN-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide
SMILESCC(C)C(=O)NC1=NC(NC(=O)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c2N1
InChIInChI=1S/C21H25FN6O5/c1-10(2)18(31)27-21-25-16(24-19(32)11-6-4-3-5-7-11)14-17(26-21)28(9-23-14)20-13(22)15(30)12(8-29)33-20/h3-7,9-10,12-13,15-16,20,29-30H,8H2,1-2H3,(H,24,32)(H2,25,26,27,31)/t12-,13-,15-,16?,20-/m1/s1
InChIKeyUBUQYKDXBSVNPO-MZVNIDJKSA-N
MW460.47 g/mol
LogP0.45
Rot. Bonds5

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

N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide (PubChem CID 169074196) has the molecular formula C21H25FN6O5 and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide
PubChem CID169074196
Molecular FormulaC21H25FN6O5
Molecular Weight460.47 g/mol
Exact Mass460.19
IUPAC NameN-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide
SMILESCC(C)C(=O)NC1=NC(NC(=O)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c2N1
InChIInChI=1S/C21H25FN6O5/c1-10(2)18(31)27-21-25-16(24-19(32)11-6-4-3-5-7-11)14-17(26-21)28(9-23-14)20-13(22)15(30)12(8-29)33-20/h3-7,9-10,12-13,15-16,20,29-30H,8H2,1-2H3,(H,24,32)(H2,25,26,27,31)/t12-,13-,15-,16?,20-/m1/s1
InChIKeyUBUQYKDXBSVNPO-MZVNIDJKSA-N
XLogP0.45
TPSA150.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide (CID 169074196) is N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide is CC(C)C(=O)NC1=NC(NC(=O)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c2N1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide?
The InChIKey is UBUQYKDXBSVNPO-MZVNIDJKSA-N. The full InChI is InChI=1S/C21H25FN6O5/c1-10(2)18(31)27-21-25-16(24-19(32)11-6-4-3-5-7-11)14-17(26-21)28(9-23-14)20-13(22)15(30)12(8-29)33-20/h3-7,9-10,12-13,15-16,20,29-30H,8H2,1-2H3,(H,24,32)(H2,25,26,27,31)/t12-,13-,15-,16?,20-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide has a molecular weight of 460.47 g/mol, XLogP of 0.45, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide is sourced from PubChem (CID 169074196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).