(2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal

C6H13NO4 — CID 141062865

IUPAC(2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal
SMILES[2H]N[C@@H]([C@H](O)[C@@H](C)O)[C@H](O)C=O
InChIInChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1/i/hD
InChIKeyDTSSDPFTHGBSDX-UDSPDPSBSA-N
MW164.18 g/mol
LogP-2.38
Rot. Bonds5

About (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal

(2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal (PubChem CID 141062865) has the molecular formula C6H13NO4 and a molecular weight of 164.18 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal
PubChem CID141062865
Molecular FormulaC6H13NO4
Molecular Weight164.18 g/mol
Exact Mass164.09
IUPAC Name(2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal
SMILES[2H]N[C@@H]([C@H](O)[C@@H](C)O)[C@H](O)C=O
InChIInChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1/i/hD
InChIKeyDTSSDPFTHGBSDX-UDSPDPSBSA-N
XLogP-2.38
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal
CID 12895615
(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
CID 131953208
ethane;2,3,4,5-tetrahydroxyhexanal
CID 174774074
(2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal
CID 172832084
(2S,3R,4S,5R)-2-amino-3,4,5-trihydroxyhexanal
CID 5460919
(2S,3R,4R)-2-amino-3,4,5-trihydroxyhexanal
CID 131227229
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal azide
CID 89407664
prop-2-enamide;(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal
CID 87645178
2,4,5,6-tetrahydroxy-3-methoxyheptanal
CID 175587172

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal?
The IUPAC name of (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal (CID 141062865) is (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal.
What is the SMILES notation for (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal?
The canonical SMILES for (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal is [2H]N[C@@H]([C@H](O)[C@@H](C)O)[C@H](O)C=O.
What is the InChIKey of (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal?
The InChIKey is DTSSDPFTHGBSDX-UDSPDPSBSA-N. The full InChI is InChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1/i/hD.
What are the key properties of (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal?
(2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal has a molecular weight of 164.18 g/mol, XLogP of -2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3-(deuterioamino)-2,4,5-trihydroxyhexanal is sourced from PubChem (CID 141062865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).