2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid

C11H13N3O3S — CID 95916421

IUPAC2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid
SMILESCSc1nc2cc(C)n(CC(=O)O)c2c(=O)n1C
InChIInChI=1S/C11H13N3O3S/c1-6-4-7-9(14(6)5-8(15)16)10(17)13(2)11(12-7)18-3/h4H,5H2,1-3H3,(H,15,16)
InChIKeyNPTDHANZXMGSTO-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.85
Rot. Bonds3

About 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid

2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid (PubChem CID 95916421) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid
PubChem CID95916421
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid
SMILESCSc1nc2cc(C)n(CC(=O)O)c2c(=O)n1C
InChIInChI=1S/C11H13N3O3S/c1-6-4-7-9(14(6)5-8(15)16)10(17)13(2)11(12-7)18-3/h4H,5H2,1-3H3,(H,15,16)
InChIKeyNPTDHANZXMGSTO-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
CID 83814197
2-(2-methylsulfanyl-4-oxoquinazolin-3-yl)acetic acid
CID 94075132
N-(4-acetamidophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370035
N-[(3,4-dimethylphenyl)methyl]-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370058
N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370019
2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 51370000
N-(2,5-dichlorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370064
N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370036
N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51369986
N-(2-chloro-3-pyridinyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370047
5-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-methylbutyl)-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-4-one
CID 95921202
2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 25283457

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid (CID 95916421) is 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid is CSc1nc2cc(C)n(CC(=O)O)c2c(=O)n1C.
What is the InChIKey of 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid?
The InChIKey is NPTDHANZXMGSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-6-4-7-9(14(6)5-8(15)16)10(17)13(2)11(12-7)18-3/h4H,5H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid?
2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid has a molecular weight of 267.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 95916421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).