deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid

C6H15NO11S2 — CID 142658372

IUPACdeuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid
SMILES[2H]N([C@H](CO)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H15NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h3-11H,1-2H2,(H,12,13,14)(H,15,16,17)/t3-,4-,5-,6-/m1/s1/i/hD
InChIKeyPQQLTSXKZNFJLL-UDSPDPSBSA-N
MW342.32 g/mol
LogP-4.36
Rot. Bonds9

About deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid

deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid (PubChem CID 142658372) has the molecular formula C6H15NO11S2 and a molecular weight of 342.32 g/mol. Its IUPAC name is deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid.

Molecular Properties

Compound Namedeuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid
PubChem CID142658372
Molecular FormulaC6H15NO11S2
Molecular Weight342.32 g/mol
Exact Mass342.01
IUPAC Namedeuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid
SMILES[2H]N([C@H](CO)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H15NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h3-11H,1-2H2,(H,12,13,14)(H,15,16,17)/t3-,4-,5-,6-/m1/s1/i/hD
InChIKeyPQQLTSXKZNFJLL-UDSPDPSBSA-N
XLogP-4.36
TPSA210.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 5-4.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid with MolForge

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Related Compounds

trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate
CID 173180336
(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate
CID 175220231
[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate
CID 22870720
(2-chloro-2-hydroxyethyl) hydrogen sulfate
CID 174412546
[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 88615099
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
CID 87227868
1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)
CID 170846619
[(2R,3S,4R,5R)-2,3,5-trihydroxy-4,6-bis(methylsulfonyloxy)hexyl] methanesulfonate
CID 98534051
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492

Frequently Asked Questions

What is the IUPAC name of deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid?
The IUPAC name of deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid (CID 142658372) is deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid.
What is the SMILES notation for deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid?
The canonical SMILES for deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid is [2H]N([C@H](CO)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid?
The InChIKey is PQQLTSXKZNFJLL-UDSPDPSBSA-N. The full InChI is InChI=1S/C6H15NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h3-11H,1-2H2,(H,12,13,14)(H,15,16,17)/t3-,4-,5-,6-/m1/s1/i/hD.
What are the key properties of deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid?
deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid has a molecular weight of 342.32 g/mol, XLogP of -4.36, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid is sourced from PubChem (CID 142658372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).