N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide

C10H17NO6 — CID 118661257

IUPACN-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C10H17NO6/c1-2-7(13)11-3-5-8(14)9(15)6(4-12)17-10(5)16/h2,5-6,8-10,12,14-16H,1,3-4H2,(H,11,13)
InChIKeyGIVYFMMHRBAAGG-UHFFFAOYSA-N
MW247.25 g/mol
LogP-2.66
Rot. Bonds4

About N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide

N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide (PubChem CID 118661257) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide
PubChem CID118661257
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC NameN-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C10H17NO6/c1-2-7(13)11-3-5-8(14)9(15)6(4-12)17-10(5)16/h2,5-6,8-10,12,14-16H,1,3-4H2,(H,11,13)
InChIKeyGIVYFMMHRBAAGG-UHFFFAOYSA-N
XLogP-2.66
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 25138373
1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea
CID 59865183
formaldehyde;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 20591630
N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide
CID 67795689
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 24946412
N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide
CID 102470434
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034

Frequently Asked Questions

What is the IUPAC name of N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide (CID 118661257) is N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide is C=CC(=O)NCC1C(O)OC(CO)C(O)C1O.
What is the InChIKey of N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide?
The InChIKey is GIVYFMMHRBAAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-2-7(13)11-3-5-8(14)9(15)6(4-12)17-10(5)16/h2,5-6,8-10,12,14-16H,1,3-4H2,(H,11,13).
What are the key properties of N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide?
N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide has a molecular weight of 247.25 g/mol, XLogP of -2.66, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 118661257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).