1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one

C10H14N2O5 — CID 18650320

IUPAC1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one
SMILESCc1cn(C2C[C@H](O)[C@@H](CO)O2)c(=O)c[n+]1[O-]
InChIInChI=1S/C10H14N2O5/c1-6-3-11(9(15)4-12(6)16)10-2-7(14)8(5-13)17-10/h3-4,7-8,10,13-14H,2,5H2,1H3/t7-,8+,10?/m0/s1
InChIKeyPAVQITQTHGMQOW-VLCSVPMDSA-N
MW242.23 g/mol
LogP-1.57
Rot. Bonds2

About 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one

1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one (PubChem CID 18650320) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one.

Molecular Properties

Compound Name1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one
PubChem CID18650320
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one
SMILESCc1cn(C2C[C@H](O)[C@@H](CO)O2)c(=O)c[n+]1[O-]
InChIInChI=1S/C10H14N2O5/c1-6-3-11(9(15)4-12(6)16)10-2-7(14)8(5-13)17-10/h3-4,7-8,10,13-14H,2,5H2,1H3/t7-,8+,10?/m0/s1
InChIKeyPAVQITQTHGMQOW-VLCSVPMDSA-N
XLogP-1.57
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxido-5-(trifluoromethyl)pyrazin-4-ium-2-one
CID 18650317
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one
CID 175677114
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one
CID 22875283
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylimidazo[1,2-c]pyrimidin-5-one
CID 135393654

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one?
The IUPAC name of 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one (CID 18650320) is 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one.
What is the SMILES notation for 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one?
The canonical SMILES for 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one is Cc1cn(C2C[C@H](O)[C@@H](CO)O2)c(=O)c[n+]1[O-].
What is the InChIKey of 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one?
The InChIKey is PAVQITQTHGMQOW-VLCSVPMDSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-6-3-11(9(15)4-12(6)16)10-2-7(14)8(5-13)17-10/h3-4,7-8,10,13-14H,2,5H2,1H3/t7-,8+,10?/m0/s1.
What are the key properties of 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one?
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one has a molecular weight of 242.23 g/mol, XLogP of -1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one is sourced from PubChem (CID 18650320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).