3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol

C15H27N3O6 — CID 22458025

IUPAC3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol
SMILESOCC(O)C(CO)NCc1cncc(CNC(CO)C(O)CO)c1
InChIInChI=1S/C15H27N3O6/c19-6-12(14(23)8-21)17-4-10-1-11(3-16-2-10)5-18-13(7-20)15(24)9-22/h1-3,12-15,17-24H,4-9H2
InChIKeyIUHHRQURWVLVTO-UHFFFAOYSA-N
MW345.40 g/mol
LogP-3.31
Rot. Bonds12

About 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol

3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol (PubChem CID 22458025) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol.

Molecular Properties

Compound Name3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol
PubChem CID22458025
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol
SMILESOCC(O)C(CO)NCc1cncc(CNC(CO)C(O)CO)c1
InChIInChI=1S/C15H27N3O6/c19-6-12(14(23)8-21)17-4-10-1-11(3-16-2-10)5-18-13(7-20)15(24)9-22/h1-3,12-15,17-24H,4-9H2
InChIKeyIUHHRQURWVLVTO-UHFFFAOYSA-N
XLogP-3.31
TPSA158.33 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 5-3.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol?
The IUPAC name of 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol (CID 22458025) is 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol.
What is the SMILES notation for 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol?
The canonical SMILES for 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol is OCC(O)C(CO)NCc1cncc(CNC(CO)C(O)CO)c1.
What is the InChIKey of 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol?
The InChIKey is IUHHRQURWVLVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6/c19-6-12(14(23)8-21)17-4-10-1-11(3-16-2-10)5-18-13(7-20)15(24)9-22/h1-3,12-15,17-24H,4-9H2.
What are the key properties of 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol?
3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol has a molecular weight of 345.40 g/mol, XLogP of -3.31, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1,3,4-trihydroxybutan-2-ylamino)methyl]-3-pyridinyl]methylamino]butane-1,2,4-triol is sourced from PubChem (CID 22458025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).