(3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one

C16H22N2O7 — CID 160815917

IUPAC(3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
SMILESCN1C(=O)[C@H](OC2OC(CO)C(O)C(O)C2O)C[C@H]1c1cccnc1
InChIInChI=1S/C16H22N2O7/c1-18-9(8-3-2-4-17-6-8)5-10(15(18)23)24-16-14(22)13(21)12(20)11(7-19)25-16/h2-4,6,9-14,16,19-22H,5,7H2,1H3/t9-,10+,11?,12?,13?,14?,16?/m0/s1
InChIKeyVSODWHWFHOYVFZ-LWRYXIMMSA-N
MW354.36 g/mol
LogP-1.83
Rot. Bonds4

About (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one

(3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one (PubChem CID 160815917) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
PubChem CID160815917
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name(3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one
SMILESCN1C(=O)[C@H](OC2OC(CO)C(O)C(O)C2O)C[C@H]1c1cccnc1
InChIInChI=1S/C16H22N2O7/c1-18-9(8-3-2-4-17-6-8)5-10(15(18)23)24-16-14(22)13(21)12(20)11(7-19)25-16/h2-4,6,9-14,16,19-22H,5,7H2,1H3/t9-,10+,11?,12?,13?,14?,16?/m0/s1
InChIKeyVSODWHWFHOYVFZ-LWRYXIMMSA-N
XLogP-1.83
TPSA132.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate
CID 172641992
3-aminooxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 118629469
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(pyridin-3-ylmethoxy)oxane-3,4,5-triol
CID 101108069
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one
CID 10617255

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one?
The IUPAC name of (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one (CID 160815917) is (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one?
The canonical SMILES for (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one is CN1C(=O)[C@H](OC2OC(CO)C(O)C(O)C2O)C[C@H]1c1cccnc1.
What is the InChIKey of (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one?
The InChIKey is VSODWHWFHOYVFZ-LWRYXIMMSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-18-9(8-3-2-4-17-6-8)5-10(15(18)23)24-16-14(22)13(21)12(20)11(7-19)25-16/h2-4,6,9-14,16,19-22H,5,7H2,1H3/t9-,10+,11?,12?,13?,14?,16?/m0/s1.
What are the key properties of (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one?
(3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one has a molecular weight of 354.36 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-methyl-5-pyridin-3-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-one is sourced from PubChem (CID 160815917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).