2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid

C11H13N3O3S — CID 83814197

IUPAC2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
SMILESCc1cc2nc(SCC(=O)O)n(C)c(=O)c2n1C
InChIInChI=1S/C11H13N3O3S/c1-6-4-7-9(13(6)2)10(17)14(3)11(12-7)18-5-8(15)16/h4H,5H2,1-3H3,(H,15,16)
InChIKeyBDUIDOYMRFEERN-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.76
Rot. Bonds3

About 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid

2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid (PubChem CID 83814197) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
PubChem CID83814197
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
SMILESCc1cc2nc(SCC(=O)O)n(C)c(=O)c2n1C
InChIInChI=1S/C11H13N3O3S/c1-6-4-7-9(13(6)2)10(17)14(3)11(12-7)18-5-8(15)16/h4H,5H2,1-3H3,(H,15,16)
InChIKeyBDUIDOYMRFEERN-UHFFFAOYSA-N
XLogP0.76
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid
CID 95916421
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-(6-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 7174412
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
2-(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 115322042
2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 95916205
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3505299
3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 27241406

Frequently Asked Questions

What is the IUPAC name of 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid (CID 83814197) is 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid is Cc1cc2nc(SCC(=O)O)n(C)c(=O)c2n1C.
What is the InChIKey of 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is BDUIDOYMRFEERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-6-4-7-9(13(6)2)10(17)14(3)11(12-7)18-5-8(15)16/h4H,5H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid?
2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 267.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 83814197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).