N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide

C19H21N5O3 — CID 167636315

IUPACN-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(C)[C@H]1O
InChIInChI=1S/C19H21N5O3/c1-3-13-15(25)11(2)19(27-13)24-10-22-14-16(20-9-21-17(14)24)23-18(26)12-7-5-4-6-8-12/h4-11,13,15,19,25H,3H2,1-2H3,(H,20,21,23,26)/t11?,13-,15-,19-/m1/s1
InChIKeyHURFTQYTJAKINP-FOHHQLAESA-N
MW367.41 g/mol
LogP2.38
Rot. Bonds4

About N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 167636315) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
PubChem CID167636315
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC NameN-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(C)[C@H]1O
InChIInChI=1S/C19H21N5O3/c1-3-13-15(25)11(2)19(27-13)24-10-22-14-16(20-9-21-17(14)24)23-18(26)12-7-5-4-6-8-12/h4-11,13,15,19,25H,3H2,1-2H3,(H,20,21,23,26)/t11?,13-,15-,19-/m1/s1
InChIKeyHURFTQYTJAKINP-FOHHQLAESA-N
XLogP2.38
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
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,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,5R)-5-ethyl-3-fluoro-4-oxooxolan-2-yl]purin-6-yl]benzamide
CID 163435381
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide (CID 167636315) is N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide is CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(C)[C@H]1O.
What is the InChIKey of N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is HURFTQYTJAKINP-FOHHQLAESA-N. The full InChI is InChI=1S/C19H21N5O3/c1-3-13-15(25)11(2)19(27-13)24-10-22-14-16(20-9-21-17(14)24)23-18(26)12-7-5-4-6-8-12/h4-11,13,15,19,25H,3H2,1-2H3,(H,20,21,23,26)/t11?,13-,15-,19-/m1/s1.
What are the key properties of N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 367.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 167636315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).