sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate

C13H18NNaO9S — CID 172548249

IUPACsodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
SMILESO=C(NCc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H19NO9S.Na/c15-9(7-23-24(20,21)22)10(16)11(17)12(18)13(19)14-6-8-4-2-1-3-5-8;/h1-5,9-12,15-18H,6-7H2,(H,14,19)(H,20,21,22);/q;+1/p-1/t9-,10-,11+,12-;/m1./s1
InChIKeyDXEFWDCXZNVVBT-QTWKXRMISA-M
MW387.34 g/mol
LogP-5.77
Rot. Bonds9

About sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate

sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate (PubChem CID 172548249) has the molecular formula C13H18NNaO9S and a molecular weight of 387.34 g/mol. Its IUPAC name is sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate.

Molecular Properties

Compound Namesodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
PubChem CID172548249
Molecular FormulaC13H18NNaO9S
Molecular Weight387.34 g/mol
Exact Mass387.06
IUPAC Namesodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
SMILESO=C(NCc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H19NO9S.Na/c15-9(7-23-24(20,21)22)10(16)11(17)12(18)13(19)14-6-8-4-2-1-3-5-8;/h1-5,9-12,15-18H,6-7H2,(H,14,19)(H,20,21,22);/q;+1/p-1/t9-,10-,11+,12-;/m1./s1
InChIKeyDXEFWDCXZNVVBT-QTWKXRMISA-M
XLogP-5.77
TPSA176.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 5-5.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate
CID 172548185
dichloropalladium;bis((2R,3S,4R,5R)-N-[(4-diphenylphosphanylphenyl)methyl]-2,3,4,5,6-pentahydroxyhexanamide)
CID 11434748
N-benzyl-3-cyclopropyl-2,3-dihydroxypropanamide
CID 70849144
(2S,3R)-N-benzyl-2,3-dihydroxy-3-phenylpropanamide
CID 71048663
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
(2S,3R)-N-benzyl-3-hydrazinyl-2-hydroxybutanamide
CID 71428235
(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-(2-phenylethyl)hexanamide
CID 92529727
4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 25003957
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
(2S,3S,4R,5R)-N-[(4-ethenylphenyl)methyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 101019303
methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 68786677
(2R,3R)-N-benzyl-2,3-dihydroxy-N'-[(2R)-1-phenylpropan-2-yl]butanediamide
CID 59636946

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate?
The IUPAC name of sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate (CID 172548249) is sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate.
What is the SMILES notation for sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate?
The canonical SMILES for sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate is O=C(NCc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate?
The InChIKey is DXEFWDCXZNVVBT-QTWKXRMISA-M. The full InChI is InChI=1S/C13H19NO9S.Na/c15-9(7-23-24(20,21)22)10(16)11(17)12(18)13(19)14-6-8-4-2-1-3-5-8;/h1-5,9-12,15-18H,6-7H2,(H,14,19)(H,20,21,22);/q;+1/p-1/t9-,10-,11+,12-;/m1./s1.
What are the key properties of sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate?
sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate has a molecular weight of 387.34 g/mol, XLogP of -5.77, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate is sourced from PubChem (CID 172548249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).