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

C15H21N3O6S — CID 165408958

IUPAC[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@@H](N)C(=O)OCC1=C(O)C(O)[C@H](n2ccc(=O)[nH]c2=O)S1
InChIInChI=1S/C15H21N3O6S/c1-3-7(2)10(16)14(22)24-6-8-11(20)12(21)13(25-8)18-5-4-9(19)17-15(18)23/h4-5,7,10,12-13,20-21H,3,6,16H2,1-2H3,(H,17,19,23)/t7?,10-,12?,13-/m1/s1
InChIKeyCIPFPPZFNJUCLL-ILOOZSNNSA-N
MW371.42 g/mol
LogP-0.17
Rot. Bonds6

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

[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate (PubChem CID 165408958) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate
PubChem CID165408958
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@@H](N)C(=O)OCC1=C(O)C(O)[C@H](n2ccc(=O)[nH]c2=O)S1
InChIInChI=1S/C15H21N3O6S/c1-3-7(2)10(16)14(22)24-6-8-11(20)12(21)13(25-8)18-5-4-9(19)17-15(18)23/h4-5,7,10,12-13,20-21H,3,6,16H2,1-2H3,(H,17,19,23)/t7?,10-,12?,13-/m1/s1
InChIKeyCIPFPPZFNJUCLL-ILOOZSNNSA-N
XLogP-0.17
TPSA147.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 165408916
[(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)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408907
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 165408906
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate
CID 165408898
[(1R,2R,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-3-oxa-6-thiabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 71381342
ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate
CID 86587948
4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one
CID 165408872
1-[(3R,4S,5R)-5-(deuteriomethyl)-3,4-dihydroxythiolan-2-yl]pyrimidine-2,4-dione
CID 59628347
(2,4-dioxopyrimidin-1-yl) (2S)-2-amino-4-methylpentanoate
CID 57302297
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726
1-[1-[(3S)-1-hydroxy-2-methoxypentan-3-yl]oxyethyl]pyrimidine-2,4-dione
CID 173465401

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate?
The IUPAC name of [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate (CID 165408958) is [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate.
What is the SMILES notation for [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate?
The canonical SMILES for [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate is CCC(C)[C@@H](N)C(=O)OCC1=C(O)C(O)[C@H](n2ccc(=O)[nH]c2=O)S1.
What is the InChIKey of [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate?
The InChIKey is CIPFPPZFNJUCLL-ILOOZSNNSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-3-7(2)10(16)14(22)24-6-8-11(20)12(21)13(25-8)18-5-4-9(19)17-15(18)23/h4-5,7,10,12-13,20-21H,3,6,16H2,1-2H3,(H,17,19,23)/t7?,10-,12?,13-/m1/s1.
What are the key properties of [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate?
[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate has a molecular weight of 371.42 g/mol, XLogP of -0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-3-methylpentanoate is sourced from PubChem (CID 165408958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).