2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol

C13H25NO10 — CID 91859800

IUPAC2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol
SMILESCN[C@@H]1[C@@H](O)[C@H](OC2OC(C(O)CO)C(O)C(O)C2O)CO[C@@H]1O
InChIInChI=1S/C13H25NO10/c1-14-6-7(17)5(3-22-12(6)21)23-13-10(20)8(18)9(19)11(24-13)4(16)2-15/h4-21H,2-3H2,1H3/t4?,5-,6-,7+,8?,9?,10?,11?,12+,13?/m1/s1
InChIKeyLKEPENGJVFYRGW-IDMGNVNOSA-N
MW355.34 g/mol
LogP-5.17
Rot. Bonds5

About 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol

2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 91859800) has the molecular formula C13H25NO10 and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID91859800
Molecular FormulaC13H25NO10
Molecular Weight355.34 g/mol
Exact Mass355.15
IUPAC Name2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol
SMILESCN[C@@H]1[C@@H](O)[C@H](OC2OC(C(O)CO)C(O)C(O)C2O)CO[C@@H]1O
InChIInChI=1S/C13H25NO10/c1-14-6-7(17)5(3-22-12(6)21)23-13-10(20)8(18)9(19)11(24-13)4(16)2-15/h4-21H,2-3H2,1H3/t4?,5-,6-,7+,8?,9?,10?,11?,12+,13?/m1/s1
InChIKeyLKEPENGJVFYRGW-IDMGNVNOSA-N
XLogP-5.17
TPSA181.33 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500355.34
LogP ≤ 5-5.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol (CID 91859800) is 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol is CN[C@@H]1[C@@H](O)[C@H](OC2OC(C(O)CO)C(O)C(O)C2O)CO[C@@H]1O.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is LKEPENGJVFYRGW-IDMGNVNOSA-N. The full InChI is InChI=1S/C13H25NO10/c1-14-6-7(17)5(3-22-12(6)21)23-13-10(20)8(18)9(19)11(24-13)4(16)2-15/h4-21H,2-3H2,1H3/t4?,5-,6-,7+,8?,9?,10?,11?,12+,13?/m1/s1.
What are the key properties of 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol?
2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 355.34 g/mol, XLogP of -5.17, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-6-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(methylamino)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 91859800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).