4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile

C18H17FN6O4 — CID 150283072

IUPAC4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)n([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O)c3nc(N)ncc32)cc1
InChIInChI=1S/C18H17FN6O4/c19-13-12(8-26)29-16(14(13)27)25-15-11(6-22-17(21)23-15)24(18(25)28)7-10-3-1-9(5-20)2-4-10/h1-4,6,12-14,16,26-27H,7-8H2,(H2,21,22,23)/t12-,13-,14-,16-/m1/s1
InChIKeyGFZQQRFBRVHPID-IXYNUQLISA-N
MW400.37 g/mol
LogP-0.32
Rot. Bonds4

About 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile

4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile (PubChem CID 150283072) has the molecular formula C18H17FN6O4 and a molecular weight of 400.37 g/mol. Its IUPAC name is 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile
PubChem CID150283072
Molecular FormulaC18H17FN6O4
Molecular Weight400.37 g/mol
Exact Mass400.13
IUPAC Name4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)n([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O)c3nc(N)ncc32)cc1
InChIInChI=1S/C18H17FN6O4/c19-13-12(8-26)29-16(14(13)27)25-15-11(6-22-17(21)23-15)24(18(25)28)7-10-3-1-9(5-20)2-4-10/h1-4,6,12-14,16,26-27H,7-8H2,(H2,21,22,23)/t12-,13-,14-,16-/m1/s1
InChIKeyGFZQQRFBRVHPID-IXYNUQLISA-N
XLogP-0.32
TPSA152.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one
CID 151381849
2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde
CID 152660755
methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate
CID 151949815
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283052
2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
CID 150393970
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283030
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153282964
4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde
CID 151127911
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-3-ylmethyl)purin-8-one
CID 151777616
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
CID 153282955
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate
CID 175100779

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile (CID 150283072) is 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile is N#Cc1ccc(Cn2c(=O)n([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O)c3nc(N)ncc32)cc1.
What is the InChIKey of 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile?
The InChIKey is GFZQQRFBRVHPID-IXYNUQLISA-N. The full InChI is InChI=1S/C18H17FN6O4/c19-13-12(8-26)29-16(14(13)27)25-15-11(6-22-17(21)23-15)24(18(25)28)7-10-3-1-9(5-20)2-4-10/h1-4,6,12-14,16,26-27H,7-8H2,(H2,21,22,23)/t12-,13-,14-,16-/m1/s1.
What are the key properties of 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile?
4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile has a molecular weight of 400.37 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 150283072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).