(2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid

C12H13N3O8 — CID 69400513

IUPAC(2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H13N3O8/c1-5(16)23-7-4-6(10(18)19)15(12(21)22)9(7)14-3-2-8(17)13-11(14)20/h2-3,6-7,9H,4H2,1H3,(H,18,19)(H,21,22)(H,13,17,20)/t6-,7+,9+/m0/s1
InChIKeyJBHNBTQTTDITON-LKEWCRSYSA-N
MW327.25 g/mol
LogP-1.20
Rot. Bonds3

About (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid

(2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 69400513) has the molecular formula C12H13N3O8 and a molecular weight of 327.25 g/mol. Its IUPAC name is (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid
PubChem CID69400513
Molecular FormulaC12H13N3O8
Molecular Weight327.25 g/mol
Exact Mass327.07
IUPAC Name(2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H13N3O8/c1-5(16)23-7-4-6(10(18)19)15(12(21)22)9(7)14-3-2-8(17)13-11(14)20/h2-3,6-7,9H,4H2,1H3,(H,18,19)(H,21,22)(H,13,17,20)/t6-,7+,9+/m0/s1
InChIKeyJBHNBTQTTDITON-LKEWCRSYSA-N
XLogP-1.20
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid (CID 69400513) is (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid is CC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)O)[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is JBHNBTQTTDITON-LKEWCRSYSA-N. The full InChI is InChI=1S/C12H13N3O8/c1-5(16)23-7-4-6(10(18)19)15(12(21)22)9(7)14-3-2-8(17)13-11(14)20/h2-3,6-7,9H,4H2,1H3,(H,18,19)(H,21,22)(H,13,17,20)/t6-,7+,9+/m0/s1.
What are the key properties of (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid?
(2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 327.25 g/mol, XLogP of -1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 69400513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).