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

C13H16FN5O6 — CID 151949815

IUPACmethyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)ncc21
InChIInChI=1S/C13H16FN5O6/c1-24-7(21)3-18-5-2-16-12(15)17-10(5)19(13(18)23)11-9(22)8(14)6(4-20)25-11/h2,6,8-9,11,20,22H,3-4H2,1H3,(H2,15,16,17)/t6-,8-,9-,11-/m1/s1
InChIKeyTWKHHVVXHFPJLT-PNHWDRBUSA-N
MW357.30 g/mol
LogP-2.06
Rot. Bonds4

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

methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate (PubChem CID 151949815) has the molecular formula C13H16FN5O6 and a molecular weight of 357.30 g/mol. Its IUPAC name is methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate
PubChem CID151949815
Molecular FormulaC13H16FN5O6
Molecular Weight357.30 g/mol
Exact Mass357.11
IUPAC Namemethyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)ncc21
InChIInChI=1S/C13H16FN5O6/c1-24-7(21)3-18-5-2-16-12(15)17-10(5)19(13(18)23)11-9(22)8(14)6(4-20)25-11/h2,6,8-9,11,20,22H,3-4H2,1H3,(H2,15,16,17)/t6-,8-,9-,11-/m1/s1
InChIKeyTWKHHVVXHFPJLT-PNHWDRBUSA-N
XLogP-2.06
TPSA154.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.30
LogP ≤ 5-2.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde
CID 152660755
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
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
methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
CID 176652613
[(2R,3S,4R,5R)-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 175100174
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate
CID 175100761
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
[(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-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoate
CID 151668534
[(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
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(4,4,4-trifluorobutyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate?
The IUPAC name of 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) is methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate is COC(=O)Cn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)ncc21.
What is the InChIKey of methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate?
The InChIKey is TWKHHVVXHFPJLT-PNHWDRBUSA-N. The full InChI is InChI=1S/C13H16FN5O6/c1-24-7(21)3-18-5-2-16-12(15)17-10(5)19(13(18)23)11-9(22)8(14)6(4-20)25-11/h2,6,8-9,11,20,22H,3-4H2,1H3,(H2,15,16,17)/t6-,8-,9-,11-/m1/s1.
What are the key properties of methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate?
methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate has a molecular weight of 357.30 g/mol, XLogP of -2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate is sourced from PubChem (CID 151949815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).