1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one

C10H13N5O3S — CID 10517080

IUPAC1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(=O)ccn1[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1
InChIInChI=1S/C10H13N5O3S/c1-19-10-12-8(17)2-3-15(10)9-4-6(13-14-11)7(5-16)18-9/h2-3,6-7,9,16H,4-5H2,1H3/t6-,7+,9+/m0/s1
InChIKeyBEFACUGIDJHPGF-LKEWCRSYSA-N
MW283.31 g/mol
LogP0.92
Rot. Bonds4

About 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one (PubChem CID 10517080) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one
PubChem CID10517080
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(=O)ccn1[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1
InChIInChI=1S/C10H13N5O3S/c1-19-10-12-8(17)2-3-15(10)9-4-6(13-14-11)7(5-16)18-9/h2-3,6-7,9,16H,4-5H2,1H3/t6-,7+,9+/m0/s1
InChIKeyBEFACUGIDJHPGF-LKEWCRSYSA-N
XLogP0.92
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyridin-2-one
CID 140535435
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555
[(2S,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-azidooxolan-2-yl]methanol
CID 54503487
1-[(2S,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 124891500
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 95166387
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 71834936
1-[(2S,4R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 98225643
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 57287538
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione
CID 86573293
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one (CID 10517080) is 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one is CSc1nc(=O)ccn1[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one?
The InChIKey is BEFACUGIDJHPGF-LKEWCRSYSA-N. The full InChI is InChI=1S/C10H13N5O3S/c1-19-10-12-8(17)2-3-15(10)9-4-6(13-14-11)7(5-16)18-9/h2-3,6-7,9,16H,4-5H2,1H3/t6-,7+,9+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one?
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one has a molecular weight of 283.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 10517080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).