sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate

C10H20NNaO11S — CID 172548185

IUPACsodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate
SMILESO=C(NCCCO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H21NO11S.Na/c12-3-1-2-11-10(18)9(17)8(16)7(15)6(14)5(13)4-22-23(19,20)21;/h5-9,12-17H,1-4H2,(H,11,18)(H,19,20,21);/q;+1/p-1/t5-,6-,7+,8-,9-;/m1./s1
InChIKeyNQOFOUJBQPGUTA-NVRBWUGSSA-M
MW385.32 g/mol
LogP-8.23
Rot. Bonds11

About sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate

sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate (PubChem CID 172548185) has the molecular formula C10H20NNaO11S and a molecular weight of 385.32 g/mol. Its IUPAC name is sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate.

Molecular Properties

Compound Namesodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate
PubChem CID172548185
Molecular FormulaC10H20NNaO11S
Molecular Weight385.32 g/mol
Exact Mass385.07
IUPAC Namesodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate
SMILESO=C(NCCCO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H21NO11S.Na/c12-3-1-2-11-10(18)9(17)8(16)7(15)6(14)5(13)4-22-23(19,20)21;/h5-9,12-17H,1-4H2,(H,11,18)(H,19,20,21);/q;+1/p-1/t5-,6-,7+,8-,9-;/m1./s1
InChIKeyNQOFOUJBQPGUTA-NVRBWUGSSA-M
XLogP-8.23
TPSA216.91 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500385.32
LogP ≤ 5-8.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate with MolForge

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Related Compounds

sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate
CID 172548220
sodium [(2R,3R,4S,5R)-6-[3-[butyl(pentyl)amino]propylamino]-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
CID 172548191
sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
CID 172548249
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
CID 138114310
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
CID 21120827
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate?
The IUPAC name of sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate (CID 172548185) is sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate.
What is the SMILES notation for sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate?
The canonical SMILES for sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate is O=C(NCCCO)[C@H](O)[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,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate?
The InChIKey is NQOFOUJBQPGUTA-NVRBWUGSSA-M. The full InChI is InChI=1S/C10H21NO11S.Na/c12-3-1-2-11-10(18)9(17)8(16)7(15)6(14)5(13)4-22-23(19,20)21;/h5-9,12-17H,1-4H2,(H,11,18)(H,19,20,21);/q;+1/p-1/t5-,6-,7+,8-,9-;/m1./s1.
What are the key properties of sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate?
sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate has a molecular weight of 385.32 g/mol, XLogP of -8.23, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate is sourced from PubChem (CID 172548185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).