ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate

C9H12N2O5 — CID 171865577

IUPACethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cnc[nH]c1=O
InChIInChI=1S/C9H12N2O5/c1-2-16-9(15)7(13)6(12)5-3-10-4-11-8(5)14/h3-4,6-7,12-13H,2H2,1H3,(H,10,11,14)
InChIKeyBZWWNDGUNLEXRP-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.27
Rot. Bonds4

About ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate

ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate (PubChem CID 171865577) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate
PubChem CID171865577
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Nameethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cnc[nH]c1=O
InChIInChI=1S/C9H12N2O5/c1-2-16-9(15)7(13)6(12)5-3-10-4-11-8(5)14/h3-4,6-7,12-13H,2H2,1H3,(H,10,11,14)
InChIKeyBZWWNDGUNLEXRP-UHFFFAOYSA-N
XLogP-1.27
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one
CID 171880720
ethyl 2,3-dihydroxy-3-(4-methoxy-3-pyridinyl)propanoate
CID 171865897
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one
CID 171857429
5-(3-oxobutan-2-yl)-1H-pyrimidin-6-one
CID 91358606
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-1H-pyrazole-5-carboxylate
CID 171866089
ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
CID 171866326
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 171866265
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
ethyl 3-(2-chloropyrimidin-5-yl)-2,3-dihydroxypropanoate
CID 118141576

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate (CID 171865577) is ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate is CCOC(=O)C(O)C(O)c1cnc[nH]c1=O.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate?
The InChIKey is BZWWNDGUNLEXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-2-16-9(15)7(13)6(12)5-3-10-4-11-8(5)14/h3-4,6-7,12-13H,2H2,1H3,(H,10,11,14).
What are the key properties of ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate?
ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate has a molecular weight of 228.20 g/mol, XLogP of -1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(6-oxo-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 171865577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).