2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one

C16H18FN5O2S — CID 135468825

IUPAC2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one
SMILESCc1ccc(SCC(CF)OCn2cnc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C16H18FN5O2S/c1-10-2-4-12(5-3-10)25-7-11(6-17)24-9-22-8-19-13-14(22)20-16(18)21-15(13)23/h2-5,8,11H,6-7,9H2,1H3,(H3,18,20,21,23)
InChIKeyDYDPKGNNQJBRCM-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.11
Rot. Bonds7

About 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one

2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one (PubChem CID 135468825) has the molecular formula C16H18FN5O2S and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one
PubChem CID135468825
Molecular FormulaC16H18FN5O2S
Molecular Weight363.42 g/mol
Exact Mass363.12
IUPAC Name2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one
SMILESCc1ccc(SCC(CF)OCn2cnc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C16H18FN5O2S/c1-10-2-4-12(5-3-10)25-7-11(6-17)24-9-22-8-19-13-14(22)20-16(18)21-15(13)23/h2-5,8,11H,6-7,9H2,1H3,(H3,18,20,21,23)
InChIKeyDYDPKGNNQJBRCM-UHFFFAOYSA-N
XLogP2.11
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-amino-3-methylbutanoate
CID 135465377
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 163202802
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one (CID 135468825) is 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one is Cc1ccc(SCC(CF)OCn2cnc3c(=O)[nH]c(N)nc32)cc1.
What is the InChIKey of 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one?
The InChIKey is DYDPKGNNQJBRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2S/c1-10-2-4-12(5-3-10)25-7-11(6-17)24-9-22-8-19-13-14(22)20-16(18)21-15(13)23/h2-5,8,11H,6-7,9H2,1H3,(H3,18,20,21,23).
What are the key properties of 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one?
2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one has a molecular weight of 363.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[1-fluoro-3-(4-methylphenyl)sulfanylpropan-2-yl]oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135468825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).