(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide

C9H17NO7 — CID 118719328

IUPAC(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
SMILESO=C(NCCO)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO7/c11-2-1-10-9(16)8-7(15)6(14)5(13)4(3-12)17-8/h4-8,11-15H,1-3H2,(H,10,16)/t4-,5+,6-,7-,8-/m0/s1
InChIKeyHGJZPXBVSWPHRZ-BJNUKLAGSA-N
MW251.23 g/mol
LogP-4.06
Rot. Bonds4

About (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide

(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide (PubChem CID 118719328) has the molecular formula C9H17NO7 and a molecular weight of 251.23 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
PubChem CID118719328
Molecular FormulaC9H17NO7
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
SMILESO=C(NCCO)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO7/c11-2-1-10-9(16)8-7(15)6(14)5(13)4(3-12)17-8/h4-8,11-15H,1-3H2,(H,10,16)/t4-,5+,6-,7-,8-/m0/s1
InChIKeyHGJZPXBVSWPHRZ-BJNUKLAGSA-N
XLogP-4.06
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.23
LogP ≤ 5-4.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide (CID 118719328) is (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide is O=C(NCCO)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide?
The InChIKey is HGJZPXBVSWPHRZ-BJNUKLAGSA-N. The full InChI is InChI=1S/C9H17NO7/c11-2-1-10-9(16)8-7(15)6(14)5(13)4(3-12)17-8/h4-8,11-15H,1-3H2,(H,10,16)/t4-,5+,6-,7-,8-/m0/s1.
What are the key properties of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide?
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide has a molecular weight of 251.23 g/mol, XLogP of -4.06, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide is sourced from PubChem (CID 118719328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).