(2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C10H13N3O6 — CID 69400322

IUPAC(2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1[C@H](CO)C[C@@H](O)[C@@H]1n1c(=O)cc[nH]c1=O
InChIInChI=1S/C10H13N3O6/c14-4-5-3-6(15)8(12(5)10(18)19)13-7(16)1-2-11-9(13)17/h1-2,5-6,8,14-15H,3-4H2,(H,11,17)(H,18,19)/t5-,6+,8-/m0/s1
InChIKeyJYYLSTRCONTJDS-BBVRLYRLSA-N
MW271.23 g/mol
LogP-1.86
Rot. Bonds2

About (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 69400322) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID69400322
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name(2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1[C@H](CO)C[C@@H](O)[C@@H]1n1c(=O)cc[nH]c1=O
InChIInChI=1S/C10H13N3O6/c14-4-5-3-6(15)8(12(5)10(18)19)13-7(16)1-2-11-9(13)17/h1-2,5-6,8,14-15H,3-4H2,(H,11,17)(H,18,19)/t5-,6+,8-/m0/s1
InChIKeyJYYLSTRCONTJDS-BBVRLYRLSA-N
XLogP-1.86
TPSA135.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 69400322) is (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1[C@H](CO)C[C@@H](O)[C@@H]1n1c(=O)cc[nH]c1=O.
What is the InChIKey of (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JYYLSTRCONTJDS-BBVRLYRLSA-N. The full InChI is InChI=1S/C10H13N3O6/c14-4-5-3-6(15)8(12(5)10(18)19)13-7(16)1-2-11-9(13)17/h1-2,5-6,8,14-15H,3-4H2,(H,11,17)(H,18,19)/t5-,6+,8-/m0/s1.
What are the key properties of (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 271.23 g/mol, XLogP of -1.86, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(2,4-dioxo-1H-pyrimidin-3-yl)-3-hydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69400322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).