[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

About [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 57365175) has the molecular formula C9H14FN3O12P3- and a molecular weight of 468.14 g/mol. Its IUPAC name is [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name	[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID	57365175
Molecular Formula	C9H14FN3O12P3-
Molecular Weight	468.14 g/mol
Exact Mass	467.98
IUPAC Name	[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES	Nc1nc(=O)n([C@@H]2CC[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)O2)cc1F
InChI	InChI=1S/C9H15FN3O12P3/c10-6-3-13(9(14)12-8(6)11)7-2-1-5(23-7)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,5,7H,1-2,4H2,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/p-1/t5-,7+/m1/s1
InChIKey	ARRTZUVEPRJLPK-VDTYLAMSSA-M
XLogP	-0.65
TPSA	232.79 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.14
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 57365175) is [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is Nc1nc(=O)n([C@@H]2CC[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)O2)cc1F.

What is the InChIKey of [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is ARRTZUVEPRJLPK-VDTYLAMSSA-M. The full InChI is InChI=1S/C9H15FN3O12P3/c10-6-3-13(9(14)12-8(6)11)7-2-1-5(23-7)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,5,7H,1-2,4H2,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/p-1/t5-,7+/m1/s1.

What are the key properties of [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 468.14 g/mol, XLogP of -0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 57365175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).