3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid

C9H19NO8S — CID 59771520

IUPAC3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C9H19NO8S/c11-4-5-7(12)8(13)6(9(14)18-5)10-2-1-3-19(15,16)17/h5-14H,1-4H2,(H,15,16,17)
InChIKeyPTLPQCJRCAGCHL-UHFFFAOYSA-N
MW301.32 g/mol
LogP-3.35
Rot. Bonds6

About 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid

3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid (PubChem CID 59771520) has the molecular formula C9H19NO8S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid
PubChem CID59771520
Molecular FormulaC9H19NO8S
Molecular Weight301.32 g/mol
Exact Mass301.08
IUPAC Name3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C9H19NO8S/c11-4-5-7(12)8(13)6(9(14)18-5)10-2-1-3-19(15,16)17/h5-14H,1-4H2,(H,15,16,17)
InChIKeyPTLPQCJRCAGCHL-UHFFFAOYSA-N
XLogP-3.35
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.32
LogP ≤ 5-3.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5S,6R)-3-(hexylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974837
sodium;hydride;[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid
CID 175673129
2-amino-6-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155665651
2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155355915
(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(propylamino)oxane-2,4,5-triol
CID 57353518
methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate
CID 174365508
sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate
CID 56923620
(3R,5S)-3-(ethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70829993
(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 126608918
(3R,4R,5R,6R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58606874
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol
CID 150285176
(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 91580441

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid (CID 59771520) is 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid is O=S(=O)(O)CCCNC1C(O)OC(CO)C(O)C1O.
What is the InChIKey of 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid?
The InChIKey is PTLPQCJRCAGCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO8S/c11-4-5-7(12)8(13)6(9(14)18-5)10-2-1-3-19(15,16)17/h5-14H,1-4H2,(H,15,16,17).
What are the key properties of 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid?
3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid has a molecular weight of 301.32 g/mol, XLogP of -3.35, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).