1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate

C11H19N3O9S — CID 46782210

IUPAC1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.[H]/N=c1\ccn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)n1C
InChIInChI=1S/C10H15N3O5.CH4O4S/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9;1-5-6(2,3)4/h2-3,5,7-9,11,14-16H,4H2,1H3;1H3,(H,2,3,4)/b11-6+;/t5-,7+,8?,9-;/m1./s1
InChIKeyMGSZKGKDQZQWAQ-OKCPFACISA-N
MW369.35 g/mol
LogP-3.29
Rot. Bonds3

About 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate

1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate (PubChem CID 46782210) has the molecular formula C11H19N3O9S and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate.

Molecular Properties

Compound Name1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate
PubChem CID46782210
Molecular FormulaC11H19N3O9S
Molecular Weight369.35 g/mol
Exact Mass369.08
IUPAC Name1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.[H]/N=c1\ccn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)n1C
InChIInChI=1S/C10H15N3O5.CH4O4S/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9;1-5-6(2,3)4/h2-3,5,7-9,11,14-16H,4H2,1H3;1H3,(H,2,3,4)/b11-6+;/t5-,7+,8?,9-;/m1./s1
InChIKeyMGSZKGKDQZQWAQ-OKCPFACISA-N
XLogP-3.29
TPSA184.30 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.35
LogP ≤ 5-3.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate with MolForge

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Related Compounds

1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
CID 123634335
1-[(2R,3S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;[[(2R,4S,5R)-3,4-dihydroxy-5-(4-imino-3-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
CID 159775596
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
CID 150353444
2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid
CID 102391555
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
6-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-c]pyrimidin-5-one
CID 136808319
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 57003307

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate?
The IUPAC name of 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate (CID 46782210) is 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate.
What is the SMILES notation for 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate?
The canonical SMILES for 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate is COS(=O)(=O)O.[H]/N=c1\ccn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)n1C.
What is the InChIKey of 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate?
The InChIKey is MGSZKGKDQZQWAQ-OKCPFACISA-N. The full InChI is InChI=1S/C10H15N3O5.CH4O4S/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9;1-5-6(2,3)4/h2-3,5,7-9,11,14-16H,4H2,1H3;1H3,(H,2,3,4)/b11-6+;/t5-,7+,8?,9-;/m1./s1.
What are the key properties of 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate?
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate has a molecular weight of 369.35 g/mol, XLogP of -3.29, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one;methyl hydrogen sulfate is sourced from PubChem (CID 46782210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).