methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate

C14H21N3O5 — CID 54011017

IUPACmethyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CCN
InChIInChI=1S/C14H21N3O5/c1-8-7-17(14(20)16-13(8)19)11-5-9(6-12(18)21-2)10(22-11)3-4-15/h7,9-11H,3-6,15H2,1-2H3,(H,16,19,20)/t9-,10-,11-/m1/s1
InChIKeyKSIWDVZNHZDZOP-GMTAPVOTSA-N
MW311.34 g/mol
LogP-0.34
Rot. Bonds5

About methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate

methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate (PubChem CID 54011017) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate
PubChem CID54011017
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Namemethyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CCN
InChIInChI=1S/C14H21N3O5/c1-8-7-17(14(20)16-13(8)19)11-5-9(6-12(18)21-2)10(22-11)3-4-15/h7,9-11H,3-6,15H2,1-2H3,(H,16,19,20)/t9-,10-,11-/m1/s1
InChIKeyKSIWDVZNHZDZOP-GMTAPVOTSA-N
XLogP-0.34
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 ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate with MolForge

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Related Compounds

2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 58785086
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 54108692
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(methoxyamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 500209
methyl (2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 11369613
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
1-[(4R)-4-(aminomethoxy)-5-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170393529

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate (CID 54011017) is methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate is COC(=O)C[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CCN.
What is the InChIKey of methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate?
The InChIKey is KSIWDVZNHZDZOP-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-8-7-17(14(20)16-13(8)19)11-5-9(6-12(18)21-2)10(22-11)3-4-15/h7,9-11H,3-6,15H2,1-2H3,(H,16,19,20)/t9-,10-,11-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate?
methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate has a molecular weight of 311.34 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate is sourced from PubChem (CID 54011017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).