2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C12H20F2N3O13P3 — CID 130425882

About 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 130425882) has the molecular formula C12H20F2N3O13P3 and a molecular weight of 545.22 g/mol. Its IUPAC name is 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 130425882
• Molecular Formula: C12H20F2N3O13P3
• Molecular Weight: 545.22 g/mol
• Exact Mass: 545.02
• IUPAC Name: 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: CC(C)(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](F)(CF)C1O
• InChI: InChI=1S/C12H20F2N3O13P3/c1-11(2,28-32(23,24)30-33(25,26)29-31(20,21)22)8-7(18)12(14,5-13)9(27-8)17-4-3-6(15)16-10(17)19/h3-4,7-9,18H,5H2,1-2H3,(H,23,24)(H,25,26)(H2,15,16,19)(H2,20,21,22)/t7?,8-,9+,12+/m0/s1
• InChIKey: BWEGBZCVMINIEP-MPGRNQODSA-N
• XLogP: -0.12
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.22
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 130425882) is 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CC(C)(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](F)(CF)C1O.

What is the InChIKey of 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is BWEGBZCVMINIEP-MPGRNQODSA-N. The full InChI is InChI=1S/C12H20F2N3O13P3/c1-11(2,28-32(23,24)30-33(25,26)29-31(20,21)22)8-7(18)12(14,5-13)9(27-8)17-4-3-6(15)16-10(17)19/h3-4,7-9,18H,5H2,1-2H3,(H,23,24)(H,25,26)(H2,15,16,19)(H2,20,21,22)/t7?,8-,9+,12+/m0/s1.

What are the key properties of 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 545.22 g/mol, XLogP of -0.12, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 130425882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).