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

C9H14N3O4+ — CID 16727959

IUPAC5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc([C@@H]2C[C@H](O)[C@H](CO)[NH2+]2)c(=O)[nH]1
InChIInChI=1S/C9H13N3O4/c13-3-6-7(14)1-5(11-6)4-2-10-9(16)12-8(4)15/h2,5-7,11,13-14H,1,3H2,(H2,10,12,15,16)/p+1/t5-,6-,7-/m0/s1
InChIKeyGDUQXXRGHHXTBO-ACZMJKKPSA-O
MW228.23 g/mol
LogP-3.21
Rot. Bonds2

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

5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 16727959) has the molecular formula C9H14N3O4+ and a molecular weight of 228.23 g/mol. Its IUPAC name is 5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID16727959
Molecular FormulaC9H14N3O4+
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc([C@@H]2C[C@H](O)[C@H](CO)[NH2+]2)c(=O)[nH]1
InChIInChI=1S/C9H13N3O4/c13-3-6-7(14)1-5(11-6)4-2-10-9(16)12-8(4)15/h2,5-7,11,13-14H,1,3H2,(H2,10,12,15,16)/p+1/t5-,6-,7-/m0/s1
InChIKeyGDUQXXRGHHXTBO-ACZMJKKPSA-O
XLogP-3.21
TPSA122.79 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-3.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione (CID 16727959) is 5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc([C@@H]2C[C@H](O)[C@H](CO)[NH2+]2)c(=O)[nH]1.
What is the InChIKey of 5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is GDUQXXRGHHXTBO-ACZMJKKPSA-O. The full InChI is InChI=1S/C9H13N3O4/c13-3-6-7(14)1-5(11-6)4-2-10-9(16)12-8(4)15/h2,5-7,11,13-14H,1,3H2,(H2,10,12,15,16)/p+1/t5-,6-,7-/m0/s1.
What are the key properties of 5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione?
5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 228.23 g/mol, XLogP of -3.21, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 16727959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).