[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C27H26BrN5O6S — CID 143812695

IUPAC[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cn(C2CC(O)C(COC(=O)CSc3nnc(Br)n3-c3ccc(C4CC4)c4ccccc34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H26BrN5O6S/c1-14-11-32(26(37)29-24(14)36)22-10-20(34)21(39-22)12-38-23(35)13-40-27-31-30-25(28)33(27)19-9-8-16(15-6-7-15)17-4-2-3-5-18(17)19/h2-5,8-9,11,15,20-22,34H,6-7,10,12-13H2,1H3,(H,29,36,37)
InChIKeyIPJJHUIOCGHJSA-UHFFFAOYSA-N
MW628.51 g/mol
LogP3.20
Rot. Bonds8

About [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 143812695) has the molecular formula C27H26BrN5O6S and a molecular weight of 628.51 g/mol. Its IUPAC name is [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID143812695
Molecular FormulaC27H26BrN5O6S
Molecular Weight628.51 g/mol
Exact Mass627.08
IUPAC Name[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cn(C2CC(O)C(COC(=O)CSc3nnc(Br)n3-c3ccc(C4CC4)c4ccccc34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H26BrN5O6S/c1-14-11-32(26(37)29-24(14)36)22-10-20(34)21(39-22)12-38-23(35)13-40-27-31-30-25(28)33(27)19-9-8-16(15-6-7-15)17-4-2-3-5-18(17)19/h2-5,8-9,11,15,20-22,34H,6-7,10,12-13H2,1H3,(H,29,36,37)
InChIKeyIPJJHUIOCGHJSA-UHFFFAOYSA-N
XLogP3.20
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 91527510
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
CID 131844925
CID 131844925
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 59223210
5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid
CID 58491004
methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
1-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
CID 162671520
CID 89085992
CID 89085992

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 143812695) is [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1cn(C2CC(O)C(COC(=O)CSc3nnc(Br)n3-c3ccc(C4CC4)c4ccccc34)O2)c(=O)[nH]c1=O.
What is the InChIKey of [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IPJJHUIOCGHJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O6S/c1-14-11-32(26(37)29-24(14)36)22-10-20(34)21(39-22)12-38-23(35)13-40-27-31-30-25(28)33(27)19-9-8-16(15-6-7-15)17-4-2-3-5-18(17)19/h2-5,8-9,11,15,20-22,34H,6-7,10,12-13H2,1H3,(H,29,36,37).
What are the key properties of [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 628.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 143812695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).