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

C18H21N3O7S — CID 165408906

IUPAC[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C18H21N3O7S/c19-11(7-9-1-3-10(22)4-2-9)17(26)28-8-12-14(24)15(25)16(29-12)21-6-5-13(23)20-18(21)27/h1-6,11-12,14-16,22,24-25H,7-8,19H2,(H,20,23,27)/t11-,12+,14?,15?,16+/m0/s1
InChIKeyMFPMIMAHIBZQSH-CAAYCTOESA-N
MW423.45 g/mol
LogP-1.31
Rot. Bonds6

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

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 165408906) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID165408906
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)OC[C@H]1S[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C18H21N3O7S/c19-11(7-9-1-3-10(22)4-2-9)17(26)28-8-12-14(24)15(25)16(29-12)21-6-5-13(23)20-18(21)27/h1-6,11-12,14-16,22,24-25H,7-8,19H2,(H,20,23,27)/t11-,12+,14?,15?,16+/m0/s1
InChIKeyMFPMIMAHIBZQSH-CAAYCTOESA-N
XLogP-1.31
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 165408906) is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is N[C@@H](Cc1ccc(O)cc1)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-3-(4-hydroxyphenyl)propanoate?
The InChIKey is MFPMIMAHIBZQSH-CAAYCTOESA-N. The full InChI is InChI=1S/C18H21N3O7S/c19-11(7-9-1-3-10(22)4-2-9)17(26)28-8-12-14(24)15(25)16(29-12)21-6-5-13(23)20-18(21)27/h1-6,11-12,14-16,22,24-25H,7-8,19H2,(H,20,23,27)/t11-,12+,14?,15?,16+/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-3-(4-hydroxyphenyl)propanoate?
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 423.45 g/mol, XLogP of -1.31, 6 rotatable bonds, 5 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)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 165408906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).