[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate

C15H23N3O6S — CID 165408931

IUPAC[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C15H23N3O6S/c1-7(2)5-8(16)14(22)24-6-9-11(20)12(21)13(25-9)18-4-3-10(19)17-15(18)23/h3-4,7-9,11-13,20-21H,5-6,16H2,1-2H3,(H,17,19,23)/t8-,9+,11?,12?,13+/m0/s1
InChIKeyDTBNGURWHJTKAW-KGFBKVFLSA-N
MW373.43 g/mol
LogP-1.21
Rot. Bonds6

About [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 165408931) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
PubChem CID165408931
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C15H23N3O6S/c1-7(2)5-8(16)14(22)24-6-9-11(20)12(21)13(25-9)18-4-3-10(19)17-15(18)23/h3-4,7-9,11-13,20-21H,5-6,16H2,1-2H3,(H,17,19,23)/t8-,9+,11?,12?,13+/m0/s1
InChIKeyDTBNGURWHJTKAW-KGFBKVFLSA-N
XLogP-1.21
TPSA147.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate
CID 165408898
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 155736147
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408907
(2,4-dioxopyrimidin-1-yl) (2S)-2-amino-4-methylpentanoate
CID 57302297
[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
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 87862386
[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 165408916
[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate
CID 165408958
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
CID 10784049
1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078038

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate (CID 165408931) is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O.
What is the InChIKey of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is DTBNGURWHJTKAW-KGFBKVFLSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-7(2)5-8(16)14(22)24-6-9-11(20)12(21)13(25-9)18-4-3-10(19)17-15(18)23/h3-4,7-9,11-13,20-21H,5-6,16H2,1-2H3,(H,17,19,23)/t8-,9+,11?,12?,13+/m0/s1.
What are the key properties of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate?
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 373.43 g/mol, XLogP of -1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 165408931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).