[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

About [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121429284) has the molecular formula C10H17FN3O14P3 and a molecular weight of 515.17 g/mol. Its IUPAC name is [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	121429284
Molecular Formula	C10H17FN3O14P3
Molecular Weight	515.17 g/mol
Exact Mass	514.99
IUPAC Name	[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	Nc1ccn(C2O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1
InChI	InChI=1S/C10H17FN3O14P3/c11-3-10(4-25-30(21,22)28-31(23,24)27-29(18,19)20)7(16)6(15)8(26-10)14-2-1-5(12)13-9(14)17/h1-2,6-8,15-16H,3-4H2,(H,21,22)(H,23,24)(H2,12,13,17)(H2,18,19,20)/t6-,7-,8?,10+/m0/s1
InChIKey	BGDZNSVSSKDQAL-SIDGSAAQSA-N
XLogP	-1.87
TPSA	270.42 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	515.17
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121429284) is [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn(C2O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1.

What is the InChIKey of [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BGDZNSVSSKDQAL-SIDGSAAQSA-N. The full InChI is InChI=1S/C10H17FN3O14P3/c11-3-10(4-25-30(21,22)28-31(23,24)27-29(18,19)20)7(16)6(15)8(26-10)14-2-1-5(12)13-9(14)17/h1-2,6-8,15-16H,3-4H2,(H,21,22)(H,23,24)(H2,12,13,17)(H2,18,19,20)/t6-,7-,8?,10+/m0/s1.

What are the key properties of [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 515.17 g/mol, XLogP of -1.87, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121429284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).