(2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol

C9H19NO5S — CID 124928924

IUPAC(2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@@H]1O[C@H]([C@H](N)[C@H](C)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H19NO5S/c1-3(11)4(10)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,11-14H,10H2,1-2H3/t3-,4+,5-,6+,7+,8+,9-/m0/s1
InChIKeyAEEIMWYSDWZKAT-HDNLLMDGSA-N
MW253.32 g/mol
LogP-2.13
Rot. Bonds3

About (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 124928924) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID124928924
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name(2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@@H]1O[C@H]([C@H](N)[C@H](C)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H19NO5S/c1-3(11)4(10)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,11-14H,10H2,1-2H3/t3-,4+,5-,6+,7+,8+,9-/m0/s1
InChIKeyAEEIMWYSDWZKAT-HDNLLMDGSA-N
XLogP-2.13
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol (CID 124928924) is (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@@H]1O[C@H]([C@H](N)[C@H](C)O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is AEEIMWYSDWZKAT-HDNLLMDGSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-3(11)4(10)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,11-14H,10H2,1-2H3/t3-,4+,5-,6+,7+,8+,9-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 253.32 g/mol, XLogP of -2.13, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 124928924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).