2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C20H27N5O6S — CID 129233670

IUPAC2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCC[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@H](C)O
InChIInChI=1S/C20H27N5O6S/c1-6-13(31-10-11(2)26)9-23-17-14(12(3)16(32-17)25-21-7-8-22-25)15(27)24(19(23)30)20(4,5)18(28)29/h7-8,11,13,26H,6,9-10H2,1-5H3,(H,28,29)/t11-,13+/m0/s1
InChIKeyURWKHOKRMMHOCY-WCQYABFASA-N
MW465.53 g/mol
LogP1.11
Rot. Bonds9

About 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 129233670) has the molecular formula C20H27N5O6S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID129233670
Molecular FormulaC20H27N5O6S
Molecular Weight465.53 g/mol
Exact Mass465.17
IUPAC Name2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCC[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@H](C)O
InChIInChI=1S/C20H27N5O6S/c1-6-13(31-10-11(2)26)9-23-17-14(12(3)16(32-17)25-21-7-8-22-25)15(27)24(19(23)30)20(4,5)18(28)29/h7-8,11,13,26H,6,9-10H2,1-5H3,(H,28,29)/t11-,13+/m0/s1
InChIKeyURWKHOKRMMHOCY-WCQYABFASA-N
XLogP1.11
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 129233670) is 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is CC[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OC[C@H](C)O.
What is the InChIKey of 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is URWKHOKRMMHOCY-WCQYABFASA-N. The full InChI is InChI=1S/C20H27N5O6S/c1-6-13(31-10-11(2)26)9-23-17-14(12(3)16(32-17)25-21-7-8-22-25)15(27)24(19(23)30)20(4,5)18(28)29/h7-8,11,13,26H,6,9-10H2,1-5H3,(H,28,29)/t11-,13+/m0/s1.
What are the key properties of 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 465.53 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-[(2S)-2-hydroxypropoxy]butyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 129233670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).