methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate

C11H16N2O5 — CID 171895585

IUPACmethyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cnc(N)c(CO)c1
InChIInChI=1S/C11H16N2O5/c1-18-9(16)3-8(15)10(17)6-2-7(5-14)11(12)13-4-6/h2,4,8,10,14-15,17H,3,5H2,1H3,(H2,12,13)
InChIKeyZCYZOHSOOQWFDQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.89
Rot. Bonds5

About methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate

methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate (PubChem CID 171895585) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
PubChem CID171895585
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Namemethyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cnc(N)c(CO)c1
InChIInChI=1S/C11H16N2O5/c1-18-9(16)3-8(15)10(17)6-2-7(5-14)11(12)13-4-6/h2,4,8,10,14-15,17H,3,5H2,1H3,(H2,12,13)
InChIKeyZCYZOHSOOQWFDQ-UHFFFAOYSA-N
XLogP-0.89
TPSA125.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutyl]acetamide
CID 171883044
methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
CID 171895362
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
6-amino-5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyridine-3-carboxylic acid
CID 171895967
methyl 2-amino-5-(4-amino-1,2-dihydroxy-4-oxobutyl)pyridine-3-carboxylate
CID 171899806
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
methyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895400
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
methyl 4-(5-amino-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171895049
methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895710

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate (CID 171895585) is methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cnc(N)c(CO)c1.
What is the InChIKey of methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate?
The InChIKey is ZCYZOHSOOQWFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-18-9(16)3-8(15)10(17)6-2-7(5-14)11(12)13-4-6/h2,4,8,10,14-15,17H,3,5H2,1H3,(H2,12,13).
What are the key properties of methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate?
methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate has a molecular weight of 256.26 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).