(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol

C6H12ClNO5 — CID 91580441

IUPAC(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOCC1O[C@@H](O)C(NCl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12ClNO5/c7-8-3-5(11)4(10)2(1-9)13-6(3)12/h2-6,8-12H,1H2/t2?,3?,4-,5-,6-/m1/s1
InChIKeyXYOGKVPHCRPCHM-YHMDAOSXSA-N
MW213.62 g/mol
LogP-2.47
Rot. Bonds2

About (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol

(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 91580441) has the molecular formula C6H12ClNO5 and a molecular weight of 213.62 g/mol. Its IUPAC name is (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID91580441
Molecular FormulaC6H12ClNO5
Molecular Weight213.62 g/mol
Exact Mass213.04
IUPAC Name(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOCC1O[C@@H](O)C(NCl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12ClNO5/c7-8-3-5(11)4(10)2(1-9)13-6(3)12/h2-6,8-12H,1H2/t2?,3?,4-,5-,6-/m1/s1
InChIKeyXYOGKVPHCRPCHM-YHMDAOSXSA-N
XLogP-2.47
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-3-(hydroxyamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 175358932
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
(3R,5S)-3-(ethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70829993
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 126608918
(3R,4R,5R,6R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58606874
(3S,4R,5S,6R)-3-(cyclopropylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 143537967
(3S,4R,5R,6R)-6-(hydroxymethyl)-3-(methanidylamino)oxane-2,4,5-triol;sulfanylidenevanadium
CID 58472988
N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]formamide
CID 54146447
sodium;hydride;[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid
CID 175673129

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol (CID 91580441) is (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol is OCC1O[C@@H](O)C(NCl)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is XYOGKVPHCRPCHM-YHMDAOSXSA-N. The full InChI is InChI=1S/C6H12ClNO5/c7-8-3-5(11)4(10)2(1-9)13-6(3)12/h2-6,8-12H,1H2/t2?,3?,4-,5-,6-/m1/s1.
What are the key properties of (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 213.62 g/mol, XLogP of -2.47, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 91580441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).