[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C11H17FN3O13P3S — CID 139513621

About [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 139513621) has the molecular formula C11H17FN3O13P3S and a molecular weight of 543.25 g/mol. Its IUPAC name is [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 139513621
• Molecular Formula: C11H17FN3O13P3S
• Molecular Weight: 543.25 g/mol
• Exact Mass: 542.97
• IUPAC Name: [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: CSC[C@]12O[C@@H](n3ccc(N)nc3=O)[C@@H](F)[C@]1(O)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C11H17FN3O13P3S/c1-32-4-10-8(26-30(21,22)28-31(23,24)27-29(18,19)20)11(10,17)6(12)7(25-10)15-3-2-5(13)14-9(15)16/h2-3,6-8,17H,4H2,1H3,(H,21,22)(H,23,24)(H2,13,14,16)(H2,18,19,20)/t6-,7-,8?,10-,11+/m1/s1
• InChIKey: NJVKPZWXKVRYNS-FHWRKJSSSA-N
• XLogP: -0.75
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.25
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	6
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 [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 139513621) is [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CSC[C@]12O[C@@H](n3ccc(N)nc3=O)[C@@H](F)[C@]1(O)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is NJVKPZWXKVRYNS-FHWRKJSSSA-N. The full InChI is InChI=1S/C11H17FN3O13P3S/c1-32-4-10-8(26-30(21,22)28-31(23,24)27-29(18,19)20)11(10,17)6(12)7(25-10)15-3-2-5(13)14-9(15)16/h2-3,6-8,17H,4H2,1H3,(H,21,22)(H,23,24)(H2,13,14,16)(H2,18,19,20)/t6-,7-,8?,10-,11+/m1/s1.

What are the key properties of [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 543.25 g/mol, XLogP of -0.75, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 139513621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).