(3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol

C8H17NO6 — CID 170042168

IUPAC(3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol
SMILESOCCNC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H17NO6/c10-2-1-9-3-5-6(12)7(13)8(14,4-11)15-5/h5-7,9-14H,1-4H2/t5-,6+,7-,8?/m0/s1
InChIKeyCETNPEDCXLNCLP-SZVWITLZSA-N
MW223.22 g/mol
LogP-3.63
Rot. Bonds5

About (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol

(3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol (PubChem CID 170042168) has the molecular formula C8H17NO6 and a molecular weight of 223.22 g/mol. Its IUPAC name is (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol
PubChem CID170042168
Molecular FormulaC8H17NO6
Molecular Weight223.22 g/mol
Exact Mass223.11
IUPAC Name(3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol
SMILESOCCNC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H17NO6/c10-2-1-9-3-5-6(12)7(13)8(14,4-11)15-5/h5-7,9-14H,1-4H2/t5-,6+,7-,8?/m0/s1
InChIKeyCETNPEDCXLNCLP-SZVWITLZSA-N
XLogP-3.63
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.22
LogP ≤ 5-3.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 131187722
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(methoxymethyl)oxolane-2,3,4-triol
CID 131086029
(3S,4S,5S)-5-(azidomethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 14183822
(2R,3S,4R,5S)-5-(azidomethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 161396691
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 70436487
ethyl 2-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]prop-2-enoate
CID 101342785
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
(3R,4S,5R)-2-(hydroxymethyl)-5-[(propan-2-ylideneamino)oxymethyl]oxolane-2,3,4-triol
CID 150541808

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol?
The IUPAC name of (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol (CID 170042168) is (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol.
What is the SMILES notation for (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol?
The canonical SMILES for (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol is OCCNC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol?
The InChIKey is CETNPEDCXLNCLP-SZVWITLZSA-N. The full InChI is InChI=1S/C8H17NO6/c10-2-1-9-3-5-6(12)7(13)8(14,4-11)15-5/h5-7,9-14H,1-4H2/t5-,6+,7-,8?/m0/s1.
What are the key properties of (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol?
(3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol has a molecular weight of 223.22 g/mol, XLogP of -3.63, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-[(2-hydroxyethylamino)methyl]-2-(hydroxymethyl)oxolane-2,3,4-triol is sourced from PubChem (CID 170042168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).