(3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol

C12H17NO4S — CID 58097840

IUPAC(3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
SMILESN[C@@H]1C(O)[C@@H](O)C(CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C12H17NO4S/c13-9-11(16)10(15)8(6-14)17-12(9)18-7-4-2-1-3-5-7/h1-5,8-12,14-16H,6,13H2/t8?,9-,10+,11?,12+/m1/s1
InChIKeyHBKCCHZPHWSVCQ-ZVCXTHFISA-N
MW271.34 g/mol
LogP-0.46
Rot. Bonds3

About (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol

(3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol (PubChem CID 58097840) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
PubChem CID58097840
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
SMILESN[C@@H]1C(O)[C@@H](O)C(CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C12H17NO4S/c13-9-11(16)10(15)8(6-14)17-12(9)18-7-4-2-1-3-5-7/h1-5,8-12,14-16H,6,13H2/t8?,9-,10+,11?,12+/m1/s1
InChIKeyHBKCCHZPHWSVCQ-ZVCXTHFISA-N
XLogP-0.46
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol?
The IUPAC name of (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol (CID 58097840) is (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol.
What is the SMILES notation for (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol?
The canonical SMILES for (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol is N[C@@H]1C(O)[C@@H](O)C(CO)O[C@H]1Sc1ccccc1.
What is the InChIKey of (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol?
The InChIKey is HBKCCHZPHWSVCQ-ZVCXTHFISA-N. The full InChI is InChI=1S/C12H17NO4S/c13-9-11(16)10(15)8(6-14)17-12(9)18-7-4-2-1-3-5-7/h1-5,8-12,14-16H,6,13H2/t8?,9-,10+,11?,12+/m1/s1.
What are the key properties of (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol?
(3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol has a molecular weight of 271.34 g/mol, XLogP of -0.46, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol is sourced from PubChem (CID 58097840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).