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

C8H11FN5O14P3S — CID 153435883

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

[(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 153435883) has the molecular formula C8H11FN5O14P3S and a molecular weight of 545.18 g/mol. Its IUPAC name is [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 153435883
• Molecular Formula: C8H11FN5O14P3S
• Molecular Weight: 545.18 g/mol
• Exact Mass: 544.92
• IUPAC Name: [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-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](n2cc(F)c(=O)[nH]c2=S)C(O)[C@H]1O
• InChI: InChI=1S/C8H11FN5O14P3S/c9-2-1-14(7(32)11-5(2)17)6-3(15)4(16)8(25-6,12-13-10)26-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-4,6,15-16H,(H,21,22)(H,23,24)(H,11,17,32)(H2,18,19,20)/t3?,4-,6-,8+/m1/s1
• InChIKey: RCDQWRPCXNXSKN-BFLTUREYSA-N
• XLogP: -0.40
• TPSA: 296.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.18
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [(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) is [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-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](n2cc(F)c(=O)[nH]c2=S)C(O)[C@H]1O.

What is the InChIKey of [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is RCDQWRPCXNXSKN-BFLTUREYSA-N. The full InChI is InChI=1S/C8H11FN5O14P3S/c9-2-1-14(7(32)11-5(2)17)6-3(15)4(16)8(25-6,12-13-10)26-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-4,6,15-16H,(H,21,22)(H,23,24)(H,11,17,32)(H2,18,19,20)/t3?,4-,6-,8+/m1/s1.

What are the key properties of [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

[(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 545.18 g/mol, XLogP of -0.40, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 153435883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).