(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one

C6H13NO6 — CID 175982160

IUPAC(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
SMILES[2H]C(=O)[C@](N)(O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO6/c7-6(13,2-9)5(12)4(11)3(10)1-8/h2-5,8,10-13H,1,7H2/t3-,4-,5+,6+/m1/s1/i2D
InChIKeyLOMHJEGAUNMOOE-HYRFKRDOSA-N
MW196.18 g/mol
LogP-4.09
Rot. Bonds5

About (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one

(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one (PubChem CID 175982160) has the molecular formula C6H13NO6 and a molecular weight of 196.18 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
PubChem CID175982160
Molecular FormulaC6H13NO6
Molecular Weight196.18 g/mol
Exact Mass196.08
IUPAC Name(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
SMILES[2H]C(=O)[C@](N)(O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO6/c7-6(13,2-9)5(12)4(11)3(10)1-8/h2-5,8,10-13H,1,7H2/t3-,4-,5+,6+/m1/s1/i2D
InChIKeyLOMHJEGAUNMOOE-HYRFKRDOSA-N
XLogP-4.09
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500196.18
LogP ≤ 5-4.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one with MolForge

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Related Compounds

(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
CID 150619072
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride
CID 141125342
(2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one
CID 165412918
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 146680965
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
6-amino-5-methylhexane-1,2,3,4,5-pentol
CID 174511102

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one?
The IUPAC name of (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one (CID 175982160) is (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one.
What is the SMILES notation for (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one?
The canonical SMILES for (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one is [2H]C(=O)[C@](N)(O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one?
The InChIKey is LOMHJEGAUNMOOE-HYRFKRDOSA-N. The full InChI is InChI=1S/C6H13NO6/c7-6(13,2-9)5(12)4(11)3(10)1-8/h2-5,8,10-13H,1,7H2/t3-,4-,5+,6+/m1/s1/i2D.
What are the key properties of (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one?
(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one has a molecular weight of 196.18 g/mol, XLogP of -4.09, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one is sourced from PubChem (CID 175982160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).