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

C17H18FN5O4 — CID 159722083

IUPACN-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-yl]benzamide
SMILESO=C(NC1N=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F)c1ccccc1
InChIInChI=1S/C17H18FN5O4/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/h1-5,7-8,10-11,13-14,17,24-25H,6H2,(H,19,20)(H,22,26)/t10-,11-,13-,14?,17-/m1/s1
InChIKeyQZVVBDDQZUOAEC-SQQQNOILSA-N
MW375.36 g/mol
LogP0.35
Rot. Bonds4

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

N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-yl]benzamide (PubChem CID 159722083) has the molecular formula C17H18FN5O4 and a molecular weight of 375.36 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-yl]benzamide
PubChem CID159722083
Molecular FormulaC17H18FN5O4
Molecular Weight375.36 g/mol
Exact Mass375.13
IUPAC NameN-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-yl]benzamide
SMILESO=C(NC1N=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F)c1ccccc1
InChIInChI=1S/C17H18FN5O4/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/h1-5,7-8,10-11,13-14,17,24-25H,6H2,(H,19,20)(H,22,26)/t10-,11-,13-,14?,17-/m1/s1
InChIKeyQZVVBDDQZUOAEC-SQQQNOILSA-N
XLogP0.35
TPSA121.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]-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]-3,6-dihydropurin-6-yl]benzamide (CID 159722083) is N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-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]-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]-3,6-dihydropurin-6-yl]benzamide is O=C(NC1N=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F)c1ccccc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-yl]benzamide?
The InChIKey is QZVVBDDQZUOAEC-SQQQNOILSA-N. The full InChI is InChI=1S/C17H18FN5O4/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/h1-5,7-8,10-11,13-14,17,24-25H,6H2,(H,19,20)(H,22,26)/t10-,11-,13-,14?,17-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-yl]benzamide has a molecular weight of 375.36 g/mol, XLogP of 0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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]-3,6-dihydropurin-6-yl]benzamide is sourced from PubChem (CID 159722083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).