N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide

C19H18F3N5O4 — CID 174097696

IUPACN-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESC[C@H]1[C@@H](OC(F)(F)F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C19H18F3N5O4/c1-10-12(7-28)30-18(14(10)31-19(20,21)22)27-9-25-13-15(23-8-24-16(13)27)26-17(29)11-5-3-2-4-6-11/h2-6,8-10,12,14,18,28H,7H2,1H3,(H,23,24,26,29)/t10-,12-,14-,18-/m1/s1
InChIKeyLWTAXUFTBOOVRD-JZUNMBGUSA-N
MW437.38 g/mol
LogP2.51
Rot. Bonds5

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

N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 174097696) has the molecular formula C19H18F3N5O4 and a molecular weight of 437.38 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID174097696
Molecular FormulaC19H18F3N5O4
Molecular Weight437.38 g/mol
Exact Mass437.13
IUPAC NameN-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESC[C@H]1[C@@H](OC(F)(F)F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C19H18F3N5O4/c1-10-12(7-28)30-18(14(10)31-19(20,21)22)27-9-25-13-15(23-8-24-16(13)27)26-17(29)11-5-3-2-4-6-11/h2-6,8-10,12,14,18,28H,7H2,1H3,(H,23,24,26,29)/t10-,12-,14-,18-/m1/s1
InChIKeyLWTAXUFTBOOVRD-JZUNMBGUSA-N
XLogP2.51
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(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,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
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
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134
N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 158619840
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,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide (CID 174097696) is N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide is C[C@H]1[C@@H](OC(F)(F)F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is LWTAXUFTBOOVRD-JZUNMBGUSA-N. The full InChI is InChI=1S/C19H18F3N5O4/c1-10-12(7-28)30-18(14(10)31-19(20,21)22)27-9-25-13-15(23-8-24-16(13)27)26-17(29)11-5-3-2-4-6-11/h2-6,8-10,12,14,18,28H,7H2,1H3,(H,23,24,26,29)/t10-,12-,14-,18-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 437.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 174097696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).