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

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

[[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 144786784) has the molecular formula C10H17FN3O13P3 and a molecular weight of 499.17 g/mol. Its IUPAC name is [[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	144786784
Molecular Formula	C10H17FN3O13P3
Molecular Weight	499.17 g/mol
Exact Mass	499.00
IUPAC Name	[[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	C[C@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(N)nc1=O
InChI	InChI=1S/C10H17FN3O13P3/c1-4-7(15)6(25-9(4)14-2-5(11)8(12)13-10(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,4,6-7,9,15H,3H2,1H3,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6+,7-,9+/m0/s1
InChIKey	XQVJIRNMIZQEOD-WOPPDYDQSA-N
XLogP	-0.80
TPSA	250.19 Å²
H-Bond Donors	6
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	499.17
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	6
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,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 144786784) is [[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(N)nc1=O.

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

The InChIKey is XQVJIRNMIZQEOD-WOPPDYDQSA-N. The full InChI is InChI=1S/C10H17FN3O13P3/c1-4-7(15)6(25-9(4)14-2-5(11)8(12)13-10(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,4,6-7,9,15H,3H2,1H3,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6+,7-,9+/m0/s1.

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

[[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 499.17 g/mol, XLogP of -0.80, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 144786784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).