1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

C10H13N5O4S — CID 57023339

IUPAC1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cn([C@H]2CC(ON=[N+]=[N-])[C@@H](CO)O2)c(=S)[nH]c1=O
InChIInChI=1S/C10H13N5O4S/c1-5-3-15(10(20)12-9(5)17)8-2-6(19-14-13-11)7(4-16)18-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,20)/t6?,7-,8-/m1/s1
InChIKeyDWYRUYSUZQFUMV-SPDVFEMOSA-N
MW299.31 g/mol
LogP1.10
Rot. Bonds4

About 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 57023339) has the molecular formula C10H13N5O4S and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID57023339
Molecular FormulaC10H13N5O4S
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC Name1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cn([C@H]2CC(ON=[N+]=[N-])[C@@H](CO)O2)c(=S)[nH]c1=O
InChIInChI=1S/C10H13N5O4S/c1-5-3-15(10(20)12-9(5)17)8-2-6(19-14-13-11)7(4-16)18-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,20)/t6?,7-,8-/m1/s1
InChIKeyDWYRUYSUZQFUMV-SPDVFEMOSA-N
XLogP1.10
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate
CID 101494775
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139186922
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-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 11119722
hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 102099322

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (CID 57023339) is 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is Cc1cn([C@H]2CC(ON=[N+]=[N-])[C@@H](CO)O2)c(=S)[nH]c1=O.
What is the InChIKey of 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DWYRUYSUZQFUMV-SPDVFEMOSA-N. The full InChI is InChI=1S/C10H13N5O4S/c1-5-3-15(10(20)12-9(5)17)8-2-6(19-14-13-11)7(4-16)18-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,20)/t6?,7-,8-/m1/s1.
What are the key properties of 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 299.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 57023339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).