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

C19H20FN5O7 — CID 151668534

IUPACmethyl 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
SMILESCOC(=O)c1ccccc1Cn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C19H20FN5O7/c1-31-17(29)9-5-3-2-4-8(9)6-24-12-14(22-18(21)23-15(12)28)25(19(24)30)16-13(27)11(20)10(7-26)32-16/h2-5,10-11,13,16,26-27H,6-7H2,1H3,(H3,21,22,23,28)/t10-,11-,13-,16-/m1/s1
InChIKeyQYASSXVHGXOPMG-QQHRNGFRSA-N
MW449.40 g/mol
LogP-1.11
Rot. Bonds5

About 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

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 (PubChem CID 151668534) has the molecular formula C19H20FN5O7 and a molecular weight of 449.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID151668534
Molecular FormulaC19H20FN5O7
Molecular Weight449.40 g/mol
Exact Mass449.13
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccccc1Cn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C19H20FN5O7/c1-31-17(29)9-5-3-2-4-8(9)6-24-12-14(22-18(21)23-15(12)28)25(19(24)30)16-13(27)11(20)10(7-26)32-16/h2-5,10-11,13,16,26-27H,6-7H2,1H3,(H3,21,22,23,28)/t10-,11-,13-,16-/m1/s1
InChIKeyQYASSXVHGXOPMG-QQHRNGFRSA-N
XLogP-1.11
TPSA174.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 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]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid
CID 150896807
2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 152639239
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
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129
2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 170151722
2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
2-amino-7-but-2-ynyl-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 147012311
2-amino-7-[(2S,3R,4R,5S)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135546398
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[3-(dimethylamino)propyl]-1H-purine-6,8-dione
CID 135531219
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,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate
CID 136645113

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]-6,8-dioxo-1H-purin-7-yl]methyl]benzoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccccc1Cn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 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?
The InChIKey is QYASSXVHGXOPMG-QQHRNGFRSA-N. The full InChI is InChI=1S/C19H20FN5O7/c1-31-17(29)9-5-3-2-4-8(9)6-24-12-14(22-18(21)23-15(12)28)25(19(24)30)16-13(27)11(20)10(7-26)32-16/h2-5,10-11,13,16,26-27H,6-7H2,1H3,(H3,21,22,23,28)/t10-,11-,13-,16-/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]-6,8-dioxo-1H-purin-7-yl]methyl]benzoate?
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 has a molecular weight of 449.40 g/mol, XLogP of -1.11, 5 rotatable bonds, 4 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]-6,8-dioxo-1H-purin-7-yl]methyl]benzoate is sourced from PubChem (CID 151668534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).