(3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol

C10H18O9S — CID 175982884

IUPAC(3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESO=S(C1O[C@H](CO)[C@@H](O)[C@@H]1O)C1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O9S/c11-1-3-5(13)7(15)9(18-3)20(17)10-8(16)6(14)4(2-12)19-10/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10?,20?/m1/s1
InChIKeyJTWSLPYAMSNLTO-DQEXCNILSA-N
MW314.31 g/mol
LogP-4.39
Rot. Bonds4

About (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol

(3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 175982884) has the molecular formula C10H18O9S and a molecular weight of 314.31 g/mol. Its IUPAC name is (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID175982884
Molecular FormulaC10H18O9S
Molecular Weight314.31 g/mol
Exact Mass314.07
IUPAC Name(3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESO=S(C1O[C@H](CO)[C@@H](O)[C@@H]1O)C1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O9S/c11-1-3-5(13)7(15)9(18-3)20(17)10-8(16)6(14)4(2-12)19-10/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10?,20?/m1/s1
InChIKeyJTWSLPYAMSNLTO-DQEXCNILSA-N
XLogP-4.39
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.31
LogP ≤ 5-4.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 175982884) is (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol is O=S(C1O[C@H](CO)[C@@H](O)[C@@H]1O)C1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is JTWSLPYAMSNLTO-DQEXCNILSA-N. The full InChI is InChI=1S/C10H18O9S/c11-1-3-5(13)7(15)9(18-3)20(17)10-8(16)6(14)4(2-12)19-10/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10?,20?/m1/s1.
What are the key properties of (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 314.31 g/mol, XLogP of -4.39, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 175982884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).