(4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C10H21NO6 — CID 130198593

IUPAC(4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)NOC1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C10H21NO6/c1-3-5(2)11-17-10-9(15)8(14)7(13)6(4-12)16-10/h5-15H,3-4H2,1-2H3/t5?,6?,7-,8-,9?,10?/m0/s1
InChIKeyICSSYYKYRLNCLN-QLHQWBLOSA-N
MW251.28 g/mol
LogP-1.89
Rot. Bonds5

About (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 130198593) has the molecular formula C10H21NO6 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID130198593
Molecular FormulaC10H21NO6
Molecular Weight251.28 g/mol
Exact Mass251.14
IUPAC Name(4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)NOC1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C10H21NO6/c1-3-5(2)11-17-10-9(15)8(14)7(13)6(4-12)16-10/h5-15H,3-4H2,1-2H3/t5?,6?,7-,8-,9?,10?/m0/s1
InChIKeyICSSYYKYRLNCLN-QLHQWBLOSA-N
XLogP-1.89
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 130198593) is (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)NOC1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ICSSYYKYRLNCLN-QLHQWBLOSA-N. The full InChI is InChI=1S/C10H21NO6/c1-3-5(2)11-17-10-9(15)8(14)7(13)6(4-12)16-10/h5-15H,3-4H2,1-2H3/t5?,6?,7-,8-,9?,10?/m0/s1.
What are the key properties of (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 251.28 g/mol, XLogP of -1.89, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 130198593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).