[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate

C14H22N4O5S — CID 165408942

IUPAC[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC1C(O)[C@H](n2ccc(N)nc2=O)S[C@@H]1CO
InChIInChI=1S/C14H22N4O5S/c1-6(2)9(16)13(21)23-11-7(5-19)24-12(10(11)20)18-4-3-8(15)17-14(18)22/h3-4,6-7,9-12,19-20H,5,16H2,1-2H3,(H2,15,17,22)/t7-,9+,10?,11?,12-/m1/s1
InChIKeyOCGYXODIEYTPIT-YCUMXKOBSA-N
MW358.42 g/mol
LogP-1.31
Rot. Bonds5

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 165408942) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID165408942
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC1C(O)[C@H](n2ccc(N)nc2=O)S[C@@H]1CO
InChIInChI=1S/C14H22N4O5S/c1-6(2)9(16)13(21)23-11-7(5-19)24-12(10(11)20)18-4-3-8(15)17-14(18)22/h3-4,6-7,9-12,19-20H,5,16H2,1-2H3,(H2,15,17,22)/t7-,9+,10?,11?,12-/m1/s1
InChIKeyOCGYXODIEYTPIT-YCUMXKOBSA-N
XLogP-1.31
TPSA153.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
4-amino-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 57240138
4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 145072904
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 101379933
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 91370311
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408907
[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408910
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one;[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-4-methylthiolan-3-yl] benzoate
CID 158152645
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
CID 165409033
4-amino-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 155736143

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 165408942) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC1C(O)[C@H](n2ccc(N)nc2=O)S[C@@H]1CO.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is OCGYXODIEYTPIT-YCUMXKOBSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-6(2)9(16)13(21)23-11-7(5-19)24-12(10(11)20)18-4-3-8(15)17-14(18)22/h3-4,6-7,9-12,19-20H,5,16H2,1-2H3,(H2,15,17,22)/t7-,9+,10?,11?,12-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 358.42 g/mol, XLogP of -1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 165408942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).