2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate

C10H10N3O5- — CID 6926045

IUPAC2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)[O-])C(=O)N2
InChIInChI=1S/C10H11N3O5/c1-12-7-6(9(17)13(2)10(12)18)4(3-5(14)15)8(16)11-7/h4H,3H2,1-2H3,(H,11,16)(H,14,15)/p-1/t4-/m0/s1
InChIKeyCOPXXGSWRBNVHM-BYPYZUCNSA-M
MW252.21 g/mol
LogP-2.74
Rot. Bonds2

About 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate

2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate (PubChem CID 6926045) has the molecular formula C10H10N3O5- and a molecular weight of 252.21 g/mol. Its IUPAC name is 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate
PubChem CID6926045
Molecular FormulaC10H10N3O5-
Molecular Weight252.21 g/mol
Exact Mass252.06
IUPAC Name2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)[O-])C(=O)N2
InChIInChI=1S/C10H11N3O5/c1-12-7-6(9(17)13(2)10(12)18)4(3-5(14)15)8(16)11-7/h4H,3H2,1-2H3,(H,11,16)(H,14,15)/p-1/t4-/m0/s1
InChIKeyCOPXXGSWRBNVHM-BYPYZUCNSA-M
XLogP-2.74
TPSA113.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate?
The IUPAC name of 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate (CID 6926045) is 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate?
The canonical SMILES for 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate is Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)[O-])C(=O)N2.
What is the InChIKey of 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate?
The InChIKey is COPXXGSWRBNVHM-BYPYZUCNSA-M. The full InChI is InChI=1S/C10H11N3O5/c1-12-7-6(9(17)13(2)10(12)18)4(3-5(14)15)8(16)11-7/h4H,3H2,1-2H3,(H,11,16)(H,14,15)/p-1/t4-/m0/s1.
What are the key properties of 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate?
2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate has a molecular weight of 252.21 g/mol, XLogP of -2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 6926045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).