(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate

C6H15NO6 — CID 87600410

IUPAC(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
SMILESN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O
InChIInChI=1S/C6H13NO5.H2O/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H2/t3-,4+,5+,6+;/m0./s1
InChIKeyLJPABMUVBASXSK-BTVCFUMJSA-N
MW197.19 g/mol
LogP-4.24
Rot. Bonds5

About (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate

(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate (PubChem CID 87600410) has the molecular formula C6H15NO6 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
PubChem CID87600410
Molecular FormulaC6H15NO6
Molecular Weight197.19 g/mol
Exact Mass197.09
IUPAC Name(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
SMILESN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O
InChIInChI=1S/C6H13NO5.H2O/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H2/t3-,4+,5+,6+;/m0./s1
InChIKeyLJPABMUVBASXSK-BTVCFUMJSA-N
XLogP-4.24
TPSA155.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-4.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride
CID 131851810
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448
(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 87346083
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
(2R,3S,4R,5S)-5-aminohept-6-ene-1,2,3,4-tetrol
CID 46872492
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate?
The IUPAC name of (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate (CID 87600410) is (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate.
What is the SMILES notation for (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate?
The canonical SMILES for (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate is N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O.
What is the InChIKey of (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate?
The InChIKey is LJPABMUVBASXSK-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H13NO5.H2O/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H2/t3-,4+,5+,6+;/m0./s1.
What are the key properties of (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate?
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate has a molecular weight of 197.19 g/mol, XLogP of -4.24, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate is sourced from PubChem (CID 87600410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).