(2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol

C6H14N2O4 — CID 91552179

IUPAC(2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol
SMILESNC(N)[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14N2O4/c7-6(8)5-4(11)2(9)1-3(10)12-5/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5+/m1/s1
InChIKeyZCIGHFLNQKICMT-STGXQOJASA-N
MW178.19 g/mol
LogP-2.94
Rot. Bonds1

About (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol

(2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol (PubChem CID 91552179) has the molecular formula C6H14N2O4 and a molecular weight of 178.19 g/mol. Its IUPAC name is (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol
PubChem CID91552179
Molecular FormulaC6H14N2O4
Molecular Weight178.19 g/mol
Exact Mass178.10
IUPAC Name(2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol
SMILESNC(N)[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14N2O4/c7-6(8)5-4(11)2(9)1-3(10)12-5/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5+/m1/s1
InChIKeyZCIGHFLNQKICMT-STGXQOJASA-N
XLogP-2.94
TPSA121.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-2.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol?
The IUPAC name of (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol (CID 91552179) is (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol?
The canonical SMILES for (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol is NC(N)[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol?
The InChIKey is ZCIGHFLNQKICMT-STGXQOJASA-N. The full InChI is InChI=1S/C6H14N2O4/c7-6(8)5-4(11)2(9)1-3(10)12-5/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5+/m1/s1.
What are the key properties of (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol?
(2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol has a molecular weight of 178.19 g/mol, XLogP of -2.94, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6R)-6-(diaminomethyl)oxane-2,4,5-triol is sourced from PubChem (CID 91552179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).