Heparin disaccharide II-a, sodium salt

C14H21NNaO14S — CID 156588735

IUPAC—
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O)[C@H](O)COS(=O)(=O)O.[Na]
InChIInChI=1S/C14H21NO14S.Na/c1-5(17)15-6(3-16)10(20)12(8(19)4-27-30(24,25)26)29-14-11(21)7(18)2-9(28-14)13(22)23;/h2-3,6-8,10-12,14,18-21H,4H2,1H3,(H,15,17)(H,22,23)(H,24,25,26);/t6-,7-,8+,10+,11+,12+,14-;/m0./s1
InChIKeyWUZKLDXYVUXUPB-WYBHFVFNSA-N
MW482.37 g/mol
LogP-4.72
Rot. Bonds11

About Heparin disaccharide II-a, sodium salt

Heparin disaccharide II-a, sodium salt (PubChem CID 156588735) has the molecular formula C14H21NNaO14S and a molecular weight of 482.37 g/mol.

Molecular Properties

Compound NameHeparin disaccharide II-a, sodium salt
PubChem CID156588735
Molecular FormulaC14H21NNaO14S
Molecular Weight482.37 g/mol
Exact Mass482.06
IUPAC Name—
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O)[C@H](O)COS(=O)(=O)O.[Na]
InChIInChI=1S/C14H21NO14S.Na/c1-5(17)15-6(3-16)10(20)12(8(19)4-27-30(24,25)26)29-14-11(21)7(18)2-9(28-14)13(22)23;/h2-3,6-8,10-12,14,18-21H,4H2,1H3,(H,15,17)(H,22,23)(H,24,25,26);/t6-,7-,8+,10+,11+,12+,14-;/m0./s1
InChIKeyWUZKLDXYVUXUPB-WYBHFVFNSA-N
XLogP-4.72
TPSA246.45 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.37
LogP ≤ 5-4.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze Heparin disaccharide II-a, sodium salt with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S)-2-[(2R,3S,4R,5R)-5-acetamido-1-deuteriooxysulfonyloxy-2,4-dihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 140874495
(2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 139933412
(2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 139933413
(2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 124930849
disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 155487359
[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
CID 87227868
[(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
sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
CID 138114310
(2R,3R,4S)-2-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10280407
disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 154728824
(2R,3R,4S)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 171124760
(2R,3R,4S)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 171124488

Frequently Asked Questions

What is the IUPAC name of Heparin disaccharide II-a, sodium salt?
The IUPAC name of Heparin disaccharide II-a, sodium salt (CID 156588735) is not available.
What is the SMILES notation for Heparin disaccharide II-a, sodium salt?
The canonical SMILES for Heparin disaccharide II-a, sodium salt is CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O)[C@H](O)COS(=O)(=O)O.[Na].
What is the InChIKey of Heparin disaccharide II-a, sodium salt?
The InChIKey is WUZKLDXYVUXUPB-WYBHFVFNSA-N. The full InChI is InChI=1S/C14H21NO14S.Na/c1-5(17)15-6(3-16)10(20)12(8(19)4-27-30(24,25)26)29-14-11(21)7(18)2-9(28-14)13(22)23;/h2-3,6-8,10-12,14,18-21H,4H2,1H3,(H,15,17)(H,22,23)(H,24,25,26);/t6-,7-,8+,10+,11+,12+,14-;/m0./s1.
What are the key properties of Heparin disaccharide II-a, sodium salt?
Heparin disaccharide II-a, sodium salt has a molecular weight of 482.37 g/mol, XLogP of -4.72, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Heparin disaccharide II-a, sodium salt is sourced from PubChem (CID 156588735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).