[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H15FN3O15P3 — CID 171395229

About [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 171395229) has the molecular formula C10H15FN3O15P3 and a molecular weight of 534.12 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 171395229
• Molecular Formula: C10H15FN3O15P3
• Molecular Weight: 534.12 g/mol
• Exact Mass: 533.99
• IUPAC Name: [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NC(=O)c1nc(F)cn([13C@@H]2O[13C@H]([13CH2]OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[13C@@H](O)[13C@H]2O)c1=O
• InChI: InChI=1S/C10H15FN3O15P3/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1/i2+1,3+1,6+1,7+1,10+1
• InChIKey: UUKPXXBDUCDZDA-AYFBFWFHSA-N
• XLogP: -2.56
• TPSA: 287.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.12
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 171395229) is [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(=O)c1nc(F)cn([13C@@H]2O[13C@H]([13CH2]OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[13C@@H](O)[13C@H]2O)c1=O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is UUKPXXBDUCDZDA-AYFBFWFHSA-N. The full InChI is InChI=1S/C10H15FN3O15P3/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1/i2+1,3+1,6+1,7+1,10+1.

What are the key properties of [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 534.12 g/mol, XLogP of -2.56, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 171395229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).