(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid

C11H15N3O6 — CID 69401054

IUPAC(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid
SMILESCc1cn([C@H]2[C@H](O)C[C@@H](CO)N2C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O6/c1-5-3-13(10(18)12-8(5)17)9-7(16)2-6(4-15)14(9)11(19)20/h3,6-7,9,15-16H,2,4H2,1H3,(H,19,20)(H,12,17,18)/t6-,7+,9+/m0/s1
InChIKeyLFBCQTXZQIRHPL-LKEWCRSYSA-N
MW285.26 g/mol
LogP-1.55
Rot. Bonds2

About (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid

(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid (PubChem CID 69401054) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid
PubChem CID69401054
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid
SMILESCc1cn([C@H]2[C@H](O)C[C@@H](CO)N2C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O6/c1-5-3-13(10(18)12-8(5)17)9-7(16)2-6(4-15)14(9)11(19)20/h3,6-7,9,15-16H,2,4H2,1H3,(H,19,20)(H,12,17,18)/t6-,7+,9+/m0/s1
InChIKeyLFBCQTXZQIRHPL-LKEWCRSYSA-N
XLogP-1.55
TPSA135.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid (CID 69401054) is (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid is Cc1cn([C@H]2[C@H](O)C[C@@H](CO)N2C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is LFBCQTXZQIRHPL-LKEWCRSYSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-5-3-13(10(18)12-8(5)17)9-7(16)2-6(4-15)14(9)11(19)20/h3,6-7,9,15-16H,2,4H2,1H3,(H,19,20)(H,12,17,18)/t6-,7+,9+/m0/s1.
What are the key properties of (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid?
(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 285.26 g/mol, XLogP of -1.55, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69401054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).