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

C18H27N3O7S — CID 165408907

IUPAC[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H27N3O7S/c1-8(2)12(19)17(25)28-14-10(7-27-16(24)9(3)4)29-15(13(14)23)21-6-5-11(22)20-18(21)26/h5-6,8-10,12-15,23H,7,19H2,1-4H3,(H,20,22,26)/t10-,12+,13?,14?,15-/m1/s1
InChIKeyYHFXXRWXOKDSNY-LZCDWAGGSA-N
MW429.50 g/mol
LogP-0.39
Rot. Bonds7

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

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 165408907) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID165408907
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H27N3O7S/c1-8(2)12(19)17(25)28-14-10(7-27-16(24)9(3)4)29-15(13(14)23)21-6-5-11(22)20-18(21)26/h5-6,8-10,12-15,23H,7,19H2,1-4H3,(H,20,22,26)/t10-,12+,13?,14?,15-/m1/s1
InChIKeyYHFXXRWXOKDSNY-LZCDWAGGSA-N
XLogP-0.39
TPSA153.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 165408931
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate
CID 165408898
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408942
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 165408906
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 155736147
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate
CID 165408875
1-[(3R,4S,5R)-5-(deuteriomethyl)-3,4-dihydroxythiolan-2-yl]pyrimidine-2,4-dione
CID 59628347
propan-2-yl (2S)-2-[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165408988
[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate
CID 165408958
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 164984871
[1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate
CID 170342594
[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate
CID 165408652

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 165408907) is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate is CC(C)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is YHFXXRWXOKDSNY-LZCDWAGGSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-8(2)12(19)17(25)28-14-10(7-27-16(24)9(3)4)29-15(13(14)23)21-6-5-11(22)20-18(21)26/h5-6,8-10,12-15,23H,7,19H2,1-4H3,(H,20,22,26)/t10-,12+,13?,14?,15-/m1/s1.
What are the key properties of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 429.50 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 165408907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).