ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate

C10H14N2O5 — CID 171896844

IUPACethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ncc(O)cn1
InChIInChI=1S/C10H14N2O5/c1-2-17-8(15)3-7(14)9(16)10-11-4-6(13)5-12-10/h4-5,7,9,13-14,16H,2-3H2,1H3
InChIKeyGAVDXMMZSZHNJT-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.47
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate

ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate (PubChem CID 171896844) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
PubChem CID171896844
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Nameethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ncc(O)cn1
InChIInChI=1S/C10H14N2O5/c1-2-17-8(15)3-7(14)9(16)10-11-4-6(13)5-12-10/h4-5,7,9,13-14,16H,2-3H2,1H3
InChIKeyGAVDXMMZSZHNJT-UHFFFAOYSA-N
XLogP-0.47
TPSA112.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
CID 171896871
ethyl 4-(5,6-diaminopyrazin-2-yl)-3,4-dihydroxybutanoate
CID 171897017
ethyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897191
ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171897131
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443
ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate
CID 171896770
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate (CID 171896844) is ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate is CCOC(=O)CC(O)C(O)c1ncc(O)cn1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate?
The InChIKey is GAVDXMMZSZHNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-2-17-8(15)3-7(14)9(16)10-11-4-6(13)5-12-10/h4-5,7,9,13-14,16H,2-3H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate?
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate has a molecular weight of 242.23 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate is sourced from PubChem (CID 171896844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).