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

C14H19N3O6S2 — CID 165408916

IUPAC[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OCC1=C(O)C(O)[C@H](n2ccc(=O)[nH]c2=O)S1
InChIInChI=1S/C14H19N3O6S2/c1-24-5-3-7(15)13(21)23-6-8-10(19)11(20)12(25-8)17-4-2-9(18)16-14(17)22/h2,4,7,11-12,19-20H,3,5-6,15H2,1H3,(H,16,18,22)/t7-,11?,12-/m1/s1
InChIKeySJOVFOCCENWLIO-YJSYUNHNSA-N
MW389.46 g/mol
LogP-0.46
Rot. Bonds7

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

[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate (PubChem CID 165408916) has the molecular formula C14H19N3O6S2 and a molecular weight of 389.46 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-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate
PubChem CID165408916
Molecular FormulaC14H19N3O6S2
Molecular Weight389.46 g/mol
Exact Mass389.07
IUPAC Name[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OCC1=C(O)C(O)[C@H](n2ccc(=O)[nH]c2=O)S1
InChIInChI=1S/C14H19N3O6S2/c1-24-5-3-7(15)13(21)23-6-8-10(19)11(20)12(25-8)17-4-2-9(18)16-14(17)22/h2,4,7,11-12,19-20H,3,5-6,15H2,1H3,(H,16,18,22)/t7-,11?,12-/m1/s1
InChIKeySJOVFOCCENWLIO-YJSYUNHNSA-N
XLogP-0.46
TPSA147.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 122197468
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 165408931
[(1R,2R,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-3-oxa-6-thiabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 71381342
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 155736147
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909728
1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione
CID 133065216
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120

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-4-methylsulfanylbutanoate?
The IUPAC name of [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate (CID 165408916) is [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate.
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-4-methylsulfanylbutanoate?
The canonical SMILES for [(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate is CSCC[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-4-methylsulfanylbutanoate?
The InChIKey is SJOVFOCCENWLIO-YJSYUNHNSA-N. The full InChI is InChI=1S/C14H19N3O6S2/c1-24-5-3-7(15)13(21)23-6-8-10(19)11(20)12(25-8)17-4-2-9(18)16-14(17)22/h2,4,7,11-12,19-20H,3,5-6,15H2,1H3,(H,16,18,22)/t7-,11?,12-/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-4-methylsulfanylbutanoate?
[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 389.46 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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-4-methylsulfanylbutanoate is sourced from PubChem (CID 165408916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).