[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

About [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90231073) has the molecular formula C10H14F3N2O14P3 and a molecular weight of 536.14 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	90231073
Molecular Formula	C10H14F3N2O14P3
Molecular Weight	536.14 g/mol
Exact Mass	535.96
IUPAC Name	[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C(F)(F)F
InChI	InChI=1S/C10H14F3N2O14P3/c11-10(12,13)4-2-15(9(18)14-8(4)17)7-1-5(16)6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,5-7,16H,1,3H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t5-,6-,7-/m1/s1
InChIKey	VSXILDJQEIBHQR-FSDSQADBSA-N
XLogP	-0.45
TPSA	244.14 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.14
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90231073) is [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C(F)(F)F.

What is the InChIKey of [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is VSXILDJQEIBHQR-FSDSQADBSA-N. The full InChI is InChI=1S/C10H14F3N2O14P3/c11-10(12,13)4-2-15(9(18)14-8(4)17)7-1-5(16)6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,5-7,16H,1,3H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t5-,6-,7-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 536.14 g/mol, XLogP of -0.45, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90231073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).