ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate

C14H21N3O5 — CID 54108692

IUPACethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N
InChIInChI=1S/C14H21N3O5/c1-3-21-12(18)5-4-10-9(15)6-11(22-10)17-7-8(2)13(19)16-14(17)20/h7,9-11H,3-6,15H2,1-2H3,(H,16,19,20)/t9-,10+,11+/m0/s1
InChIKeyNFOBSASEFYRNNA-HBNTYKKESA-N
MW311.34 g/mol
LogP-0.20
Rot. Bonds5

About ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate

ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate (PubChem CID 54108692) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
PubChem CID54108692
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Nameethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N
InChIInChI=1S/C14H21N3O5/c1-3-21-12(18)5-4-10-9(15)6-11(22-10)17-7-8(2)13(19)16-14(17)20/h7,9-11H,3-6,15H2,1-2H3,(H,16,19,20)/t9-,10+,11+/m0/s1
InChIKeyNFOBSASEFYRNNA-HBNTYKKESA-N
XLogP-0.20
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate with MolForge

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Related Compounds

1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid
CID 102252166
CID 10265641
CID 10265641
[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 15956514
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019
methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate
CID 54011017
[[(2S,3S,5S)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,5S)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10123320
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate (CID 54108692) is ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate is CCOC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N.
What is the InChIKey of ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate?
The InChIKey is NFOBSASEFYRNNA-HBNTYKKESA-N. The full InChI is InChI=1S/C14H21N3O5/c1-3-21-12(18)5-4-10-9(15)6-11(22-10)17-7-8(2)13(19)16-14(17)20/h7,9-11H,3-6,15H2,1-2H3,(H,16,19,20)/t9-,10+,11+/m0/s1.
What are the key properties of ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate?
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate has a molecular weight of 311.34 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate is sourced from PubChem (CID 54108692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).