3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol

C6H18N2O5 — CID 159649521

IUPAC3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol
SMILESNC(O)C(O)CO.NCC(O)CO
InChIInChI=1S/C3H9NO3.C3H9NO2/c4-3(7)2(6)1-5;4-1-3(6)2-5/h2-3,5-7H,1,4H2;3,5-6H,1-2,4H2
InChIKeyMRJNWRZZFGDDBA-UHFFFAOYSA-N
MW198.22 g/mol
LogP-4.09
Rot. Bonds4

About 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol

3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol (PubChem CID 159649521) has the molecular formula C6H18N2O5 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol.

Molecular Properties

Compound Name3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol
PubChem CID159649521
Molecular FormulaC6H18N2O5
Molecular Weight198.22 g/mol
Exact Mass198.12
IUPAC Name3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol
SMILESNC(O)C(O)CO.NCC(O)CO
InChIInChI=1S/C3H9NO3.C3H9NO2/c4-3(7)2(6)1-5;4-1-3(6)2-5/h2-3,5-7H,1,4H2;3,5-6H,1-2,4H2
InChIKeyMRJNWRZZFGDDBA-UHFFFAOYSA-N
XLogP-4.09
TPSA153.19 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500198.22
LogP ≤ 5-4.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol?
The IUPAC name of 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol (CID 159649521) is 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol.
What is the SMILES notation for 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol?
The canonical SMILES for 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol is NC(O)C(O)CO.NCC(O)CO.
What is the InChIKey of 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol?
The InChIKey is MRJNWRZZFGDDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3.C3H9NO2/c4-3(7)2(6)1-5;4-1-3(6)2-5/h2-3,5-7H,1,4H2;3,5-6H,1-2,4H2.
What are the key properties of 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol?
3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol has a molecular weight of 198.22 g/mol, XLogP of -4.09, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1,2-diol;1-aminopropane-1,2,3-triol is sourced from PubChem (CID 159649521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).