(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate

C25H26F2N2O13S — CID 161298089

IUPAC(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
SMILESCOC1O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1F.OC[C@H]1SC(O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C20H17FN2O10.C5H9FO3S/c1-30-20-16(21)17(33-19(25)12-4-8-14(9-5-12)23(28)29)15(32-20)10-31-18(24)11-2-6-13(7-3-11)22(26)27;6-3-4(8)2(1-7)10-5(3)9/h2-9,15-17,20H,10H2,1H3;2-5,7-9H,1H2/t15-,16+,17-,20?;2-,3+,4-,5?/m11/s1
InChIKeyVHFYTGZMZYKVQH-FMOUTPIJSA-N
MW632.55 g/mol
LogP1.71
Rot. Bonds9

About (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate

(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 161298089) has the molecular formula C25H26F2N2O13S and a molecular weight of 632.55 g/mol. Its IUPAC name is (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID161298089
Molecular FormulaC25H26F2N2O13S
Molecular Weight632.55 g/mol
Exact Mass632.11
IUPAC Name(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
SMILESCOC1O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1F.OC[C@H]1SC(O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C20H17FN2O10.C5H9FO3S/c1-30-20-16(21)17(33-19(25)12-4-8-14(9-5-12)23(28)29)15(32-20)10-31-18(24)11-2-6-13(7-3-11)22(26)27;6-3-4(8)2(1-7)10-5(3)9/h2-9,15-17,20H,10H2,1H3;2-5,7-9H,1H2/t15-,16+,17-,20?;2-,3+,4-,5?/m11/s1
InChIKeyVHFYTGZMZYKVQH-FMOUTPIJSA-N
XLogP1.71
TPSA218.03 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.55
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 118688640
[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 591303
[(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate
CID 161431779
[(2R,3R,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate
CID 158886305
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate
CID 142537483
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate
CID 131885113
acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate
CID 91544992

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate (CID 161298089) is (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate is COC1O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1F.OC[C@H]1SC(O)[C@@H](F)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is VHFYTGZMZYKVQH-FMOUTPIJSA-N. The full InChI is InChI=1S/C20H17FN2O10.C5H9FO3S/c1-30-20-16(21)17(33-19(25)12-4-8-14(9-5-12)23(28)29)15(32-20)10-31-18(24)11-2-6-13(7-3-11)22(26)27;6-3-4(8)2(1-7)10-5(3)9/h2-9,15-17,20H,10H2,1H3;2-5,7-9H,1H2/t15-,16+,17-,20?;2-,3+,4-,5?/m11/s1.
What are the key properties of (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate?
(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 632.55 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 161298089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).