3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid

C13H27NO7 — CID 158886606

IUPAC3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid
SMILESO=CO.[2H]CC(O)C(O)C1OC(OC(C)C)CC(O)C1NC
InChIInChI=1S/C12H25NO5.CH2O2/c1-6(2)17-9-5-8(15)10(13-4)12(18-9)11(16)7(3)14;2-1-3/h6-16H,5H2,1-4H3;1H,(H,2,3)/i3D;
InChIKeyJDSCEBKPBFPXIE-RFQDWOGUSA-N
MW310.37 g/mol
LogP-1.08
Rot. Bonds6

About 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid

3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid (PubChem CID 158886606) has the molecular formula C13H27NO7 and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid.

Molecular Properties

Compound Name3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid
PubChem CID158886606
Molecular FormulaC13H27NO7
Molecular Weight310.37 g/mol
Exact Mass310.19
IUPAC Name3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid
SMILESO=CO.[2H]CC(O)C(O)C1OC(OC(C)C)CC(O)C1NC
InChIInChI=1S/C12H25NO5.CH2O2/c1-6(2)17-9-5-8(15)10(13-4)12(18-9)11(16)7(3)14;2-1-3/h6-16H,5H2,1-4H3;1H,(H,2,3)/i3D;
InChIKeyJDSCEBKPBFPXIE-RFQDWOGUSA-N
XLogP-1.08
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid?
The IUPAC name of 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid (CID 158886606) is 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid.
What is the SMILES notation for 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid?
The canonical SMILES for 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid is O=CO.[2H]CC(O)C(O)C1OC(OC(C)C)CC(O)C1NC.
What is the InChIKey of 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid?
The InChIKey is JDSCEBKPBFPXIE-RFQDWOGUSA-N. The full InChI is InChI=1S/C12H25NO5.CH2O2/c1-6(2)17-9-5-8(15)10(13-4)12(18-9)11(16)7(3)14;2-1-3/h6-16H,5H2,1-4H3;1H,(H,2,3)/i3D;.
What are the key properties of 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid?
3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid has a molecular weight of 310.37 g/mol, XLogP of -1.08, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-[4-hydroxy-3-(methylamino)-6-propan-2-yloxyoxan-2-yl]propane-1,2-diol;formic acid is sourced from PubChem (CID 158886606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).