5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione

C11H15N3O5 — CID 100979454

IUPAC5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)N1[C@H](CO)[C@@H](O)C[C@H]1c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O5/c1-5(16)14-7(2-9(17)8(14)4-15)6-3-12-11(19)13-10(6)18/h3,7-9,15,17H,2,4H2,1H3,(H2,12,13,18,19)/t7-,8+,9-/m0/s1
InChIKeyABUPXNYZAYPUIW-YIZRAAEISA-N
MW269.26 g/mol
LogP-1.92
Rot. Bonds2

About 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione

5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 100979454) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID100979454
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)N1[C@H](CO)[C@@H](O)C[C@H]1c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O5/c1-5(16)14-7(2-9(17)8(14)4-15)6-3-12-11(19)13-10(6)18/h3,7-9,15,17H,2,4H2,1H3,(H2,12,13,18,19)/t7-,8+,9-/m0/s1
InChIKeyABUPXNYZAYPUIW-YIZRAAEISA-N
XLogP-1.92
TPSA126.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione (CID 100979454) is 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione is CC(=O)N1[C@H](CO)[C@@H](O)C[C@H]1c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is ABUPXNYZAYPUIW-YIZRAAEISA-N. The full InChI is InChI=1S/C11H15N3O5/c1-5(16)14-7(2-9(17)8(14)4-15)6-3-12-11(19)13-10(6)18/h3,7-9,15,17H,2,4H2,1H3,(H2,12,13,18,19)/t7-,8+,9-/m0/s1.
What are the key properties of 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione?
5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 269.26 g/mol, XLogP of -1.92, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 100979454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).