(3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol

C17H30FNO10 — CID 142927778

IUPAC(3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol
SMILESC[C@H]1OC([C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](F)CN[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H30FNO10/c1-5-10(22)12(24)13(25)16(27-5)9-8(4-21)28-17(14(26)11(9)23)29-15-6(18)2-19-7(15)3-20/h5-17,19-26H,2-4H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16?,17-/m1/s1
InChIKeyLCDKRFSDMCBYQZ-BCRXRXTPSA-N
MW427.42 g/mol
LogP-4.40
Rot. Bonds5

About (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol

(3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol (PubChem CID 142927778) has the molecular formula C17H30FNO10 and a molecular weight of 427.42 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol
PubChem CID142927778
Molecular FormulaC17H30FNO10
Molecular Weight427.42 g/mol
Exact Mass427.19
IUPAC Name(3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol
SMILESC[C@H]1OC([C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](F)CN[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H30FNO10/c1-5-10(22)12(24)13(25)16(27-5)9-8(4-21)28-17(14(26)11(9)23)29-15-6(18)2-19-7(15)3-20/h5-17,19-26H,2-4H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16?,17-/m1/s1
InChIKeyLCDKRFSDMCBYQZ-BCRXRXTPSA-N
XLogP-4.40
TPSA181.33 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500427.42
LogP ≤ 5-4.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

2-(((2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-(((2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-YL)oxy)-2-(hydroxymethyl)oxan-3-YL)oxy)-6-methyloxane-3,4,5-triol, (2S,3R,4S,5S,6R)-
CID 9846130
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxy(114C)methyl)(2,3,4,5-14C4)azolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 118753217
(2S,3S,4S,5S,6R)-2-((2R,3S,4S,5R,6R)-3,5-dihydroxy-2-((2R,3R,4R,5R)-4-hydroxy-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-3-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 10391299
(2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol
CID 154699974
(2S,3R,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382346
(2S,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382387
(2R,3R,4R)-4-Hydroxy-2-hydroxymethyl-pyrrolidin-3-yl 4-O-(6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 11590684
(2R,3R,4R)-4-Hydroxy-2-hydroxymethyl-pyrrolidin-3-yl 4-O-(6-fluoro-6-deoxy-beta-D-glucopyranosyl)-6-fluoro-6-deoxy-alpha-D-glucopyranoside
CID 59699534
(2R,3R,4R)-4-Fluoro-2-hydroxymethyl-pyrrolidin-3-yl 4-O-(6-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 59699536
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4R)-2-(fluoromethyl)-4-hydroxypyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 59699539
(2R,3R,4R)-4-Hydroxy-2-fluoromethyl-pyrrolidin-3-yl 4-O-(6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 67157051
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S)-2-(fluoromethyl)-4-hydroxypyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 67157054

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol (CID 142927778) is (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol is C[C@H]1OC([C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](F)CN[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol?
The InChIKey is LCDKRFSDMCBYQZ-BCRXRXTPSA-N. The full InChI is InChI=1S/C17H30FNO10/c1-5-10(22)12(24)13(25)16(27-5)9-8(4-21)28-17(14(26)11(9)23)29-15-6(18)2-19-7(15)3-20/h5-17,19-26H,2-4H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16?,17-/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol has a molecular weight of 427.42 g/mol, XLogP of -4.40, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 142927778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).