1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione

C10H13N2O5+ — CID 102431465

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione
SMILESC=C1C=[N+]([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C10H12N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,1-2,4H2/p+1/t6-,7+,8+/m0/s1
InChIKeyQYGZSPYLMFYJAL-XLPZGREQSA-O
MW241.22 g/mol
LogP-1.66
Rot. Bonds2

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione (PubChem CID 102431465) has the molecular formula C10H13N2O5+ and a molecular weight of 241.22 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione
PubChem CID102431465
Molecular FormulaC10H13N2O5+
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione
SMILESC=C1C=[N+]([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C10H12N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,1-2,4H2/p+1/t6-,7+,8+/m0/s1
InChIKeyQYGZSPYLMFYJAL-XLPZGREQSA-O
XLogP-1.66
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 163880469
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
5-ethenyl-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
CID 24883911
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72513072
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol
CID 90927662
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dioxoimidazolidine-4-carboxylic acid
CID 102311303
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione (CID 102431465) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione is C=C1C=[N+]([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione?
The InChIKey is QYGZSPYLMFYJAL-XLPZGREQSA-O. The full InChI is InChI=1S/C10H12N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,1-2,4H2/p+1/t6-,7+,8+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione has a molecular weight of 241.22 g/mol, XLogP of -1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 102431465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).