(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol

C13H25NO8 — CID 91846684

IUPAC(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol
SMILESCN[C@H]1C[C@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C13H25NO8/c1-5-9(16)6(14-2)3-8(20-5)22-12-11(18)10(17)7(4-15)21-13(12)19/h5-19H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10+,11-,12+,13?/m0/s1
InChIKeyNUPJGCISWKHCRS-OWMNMZHLSA-N
MW323.34 g/mol
LogP-3.11
Rot. Bonds4

About (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol

(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol (PubChem CID 91846684) has the molecular formula C13H25NO8 and a molecular weight of 323.34 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol
PubChem CID91846684
Molecular FormulaC13H25NO8
Molecular Weight323.34 g/mol
Exact Mass323.16
IUPAC Name(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol
SMILESCN[C@H]1C[C@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C13H25NO8/c1-5-9(16)6(14-2)3-8(20-5)22-12-11(18)10(17)7(4-15)21-13(12)19/h5-19H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10+,11-,12+,13?/m0/s1
InChIKeyNUPJGCISWKHCRS-OWMNMZHLSA-N
XLogP-3.11
TPSA140.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.34
LogP ≤ 5-3.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol (CID 91846684) is (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol is CN[C@H]1C[C@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol?
The InChIKey is NUPJGCISWKHCRS-OWMNMZHLSA-N. The full InChI is InChI=1S/C13H25NO8/c1-5-9(16)6(14-2)3-8(20-5)22-12-11(18)10(17)7(4-15)21-13(12)19/h5-19H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10+,11-,12+,13?/m0/s1.
What are the key properties of (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol?
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol has a molecular weight of 323.34 g/mol, XLogP of -3.11, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxyoxane-2,4,5-triol is sourced from PubChem (CID 91846684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).