3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid

C11H13N3O4S — CID 171409766

IUPAC3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid
SMILESCn1c(=O)c2[nH]c(SCCC(=O)O)cc2n(C)c1=O
InChIInChI=1S/C11H13N3O4S/c1-13-6-5-7(19-4-3-8(15)16)12-9(6)10(17)14(2)11(13)18/h5,12H,3-4H2,1-2H3,(H,15,16)
InChIKeyRKYCTPXDODRKSB-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.13
Rot. Bonds4

About 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid

3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid (PubChem CID 171409766) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid
PubChem CID171409766
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid
SMILESCn1c(=O)c2[nH]c(SCCC(=O)O)cc2n(C)c1=O
InChIInChI=1S/C11H13N3O4S/c1-13-6-5-7(19-4-3-8(15)16)12-9(6)10(17)14(2)11(13)18/h5,12H,3-4H2,1-2H3,(H,15,16)
InChIKeyRKYCTPXDODRKSB-UHFFFAOYSA-N
XLogP0.13
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid (CID 171409766) is 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid is Cn1c(=O)c2[nH]c(SCCC(=O)O)cc2n(C)c1=O.
What is the InChIKey of 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid?
The InChIKey is RKYCTPXDODRKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-13-6-5-7(19-4-3-8(15)16)12-9(6)10(17)14(2)11(13)18/h5,12H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid?
3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid has a molecular weight of 283.31 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 171409766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).