3-aminopropane-1,1,2-triol;methyl hydrogen sulfate

C4H13NO7S — CID 175020131

IUPAC3-aminopropane-1,1,2-triol;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.NCC(O)C(O)O
InChIInChI=1S/C3H9NO3.CH4O4S/c4-1-2(5)3(6)7;1-5-6(2,3)4/h2-3,5-7H,1,4H2;1H3,(H,2,3,4)
InChIKeyLIUYVPFEIRENSY-UHFFFAOYSA-N
MW219.21 g/mol
LogP-2.95
Rot. Bonds3

About 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate

3-aminopropane-1,1,2-triol;methyl hydrogen sulfate (PubChem CID 175020131) has the molecular formula C4H13NO7S and a molecular weight of 219.21 g/mol. Its IUPAC name is 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate.

Molecular Properties

Compound Name3-aminopropane-1,1,2-triol;methyl hydrogen sulfate
PubChem CID175020131
Molecular FormulaC4H13NO7S
Molecular Weight219.21 g/mol
Exact Mass219.04
IUPAC Name3-aminopropane-1,1,2-triol;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.NCC(O)C(O)O
InChIInChI=1S/C3H9NO3.CH4O4S/c4-1-2(5)3(6)7;1-5-6(2,3)4/h2-3,5-7H,1,4H2;1H3,(H,2,3,4)
InChIKeyLIUYVPFEIRENSY-UHFFFAOYSA-N
XLogP-2.95
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 5-2.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate?
The IUPAC name of 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate (CID 175020131) is 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate.
What is the SMILES notation for 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate?
The canonical SMILES for 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate is COS(=O)(=O)O.NCC(O)C(O)O.
What is the InChIKey of 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate?
The InChIKey is LIUYVPFEIRENSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3.CH4O4S/c4-1-2(5)3(6)7;1-5-6(2,3)4/h2-3,5-7H,1,4H2;1H3,(H,2,3,4).
What are the key properties of 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate?
3-aminopropane-1,1,2-triol;methyl hydrogen sulfate has a molecular weight of 219.21 g/mol, XLogP of -2.95, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1,1,2-triol;methyl hydrogen sulfate is sourced from PubChem (CID 175020131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).