[(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C8H11FN5O13P3S — CID 153435868

IUPAC[(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILES[N-]=[N+]=N[C@]1(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=S)[nH]c2=O)C(F)[C@H]1O
InChIInChI=1S/C8H11FN5O13P3S/c9-4-5(15)8(12-13-10,24-6(4)14-2-1-3(31)11-7(14)16)25-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4-6,15H,(H,20,21)(H,22,23)(H,11,16,31)(H2,17,18,19)/t4?,5-,6-,8+/m1/s1
InChIKeyVJVBRPMDVBJQDN-KJSJWNQGSA-N
MW529.19 g/mol
LogP0.44
Rot. Bonds8

About [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 153435868) has the molecular formula C8H11FN5O13P3S and a molecular weight of 529.19 g/mol. Its IUPAC name is [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID153435868
Molecular FormulaC8H11FN5O13P3S
Molecular Weight529.19 g/mol
Exact Mass528.93
IUPAC Name[(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILES[N-]=[N+]=N[C@]1(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=S)[nH]c2=O)C(F)[C@H]1O
InChIInChI=1S/C8H11FN5O13P3S/c9-4-5(15)8(12-13-10,24-6(4)14-2-1-3(31)11-7(14)16)25-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4-6,15H,(H,20,21)(H,22,23)(H,11,16,31)(H2,17,18,19)/t4?,5-,6-,8+/m1/s1
InChIKeyVJVBRPMDVBJQDN-KJSJWNQGSA-N
XLogP0.44
TPSA275.83 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.19
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 153435883
[[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10207286
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71621354
[[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449754
[hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 174003599
[[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126723894
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 11707676
1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123987863
1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25050792
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091
1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54768899
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91885104

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 153435868) is [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is [N-]=[N+]=N[C@]1(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=S)[nH]c2=O)C(F)[C@H]1O.
What is the InChIKey of [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is VJVBRPMDVBJQDN-KJSJWNQGSA-N. The full InChI is InChI=1S/C8H11FN5O13P3S/c9-4-5(15)8(12-13-10,24-6(4)14-2-1-3(31)11-7(14)16)25-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4-6,15H,(H,20,21)(H,22,23)(H,11,16,31)(H2,17,18,19)/t4?,5-,6-,8+/m1/s1.
What are the key properties of [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 529.19 g/mol, XLogP of 0.44, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-azido-4-fluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 153435868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).