[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C13H20N4O5 — CID 158417076

IUPAC[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC1OC[C@@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C13H20N4O5/c1-7(2)11(15)12(18)21-6-10-20-5-9(22-10)17-4-3-8(14)16-13(17)19/h3-4,7,9-11H,5-6,15H2,1-2H3,(H2,14,16,19)/t9-,10?,11-/m0/s1
InChIKeyKCFSXLZHVZHERK-JRUYECLLSA-N
MW312.33 g/mol
LogP-0.78
Rot. Bonds5

About [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 158417076) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID158417076
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC1OC[C@@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C13H20N4O5/c1-7(2)11(15)12(18)21-6-10-20-5-9(22-10)17-4-3-8(14)16-13(17)19/h3-4,7,9-11H,5-6,15H2,1-2H3,(H2,14,16,19)/t9-,10?,11-/m0/s1
InChIKeyKCFSXLZHVZHERK-JRUYECLLSA-N
XLogP-0.78
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-methyl-3,3-diphenylpropanoate
CID 59035767
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 59909231
[(3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58597107
[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 10113181
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid
CID 157442032
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate
CID 21149125
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 142102652
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid
CID 157153726
[(4R)-4-[2-(4-fluorophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 10226896
[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate
CID 59553002

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 158417076) is [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCC1OC[C@@H](n2ccc(N)nc2=O)O1.
What is the InChIKey of [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is KCFSXLZHVZHERK-JRUYECLLSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-7(2)11(15)12(18)21-6-10-20-5-9(22-10)17-4-3-8(14)16-13(17)19/h3-4,7,9-11H,5-6,15H2,1-2H3,(H2,14,16,19)/t9-,10?,11-/m0/s1.
What are the key properties of [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 312.33 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 158417076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).