[hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

About [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 87103924) has the molecular formula C11H18F3N2O13P3 and a molecular weight of 536.18 g/mol. Its IUPAC name is [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID	87103924
Molecular Formula	C11H18F3N2O13P3
Molecular Weight	536.18 g/mol
Exact Mass	536.00
IUPAC Name	[hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILES	CC1(C(F)(F)F)CN([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O
InChI	InChI=1S/C11H18F3N2O13P3/c1-10(11(12,13)14)5-16(9(18)15-8(10)17)7-3-2-6(27-7)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h6-7H,2-5H2,1H3,(H,22,23)(H,24,25)(H,15,17,18)(H2,19,20,21)/t6-,7+,10?/m0/s1
InChIKey	AVLUDTGHSWCQRM-HSNVITMPSA-N
XLogP	0.96
TPSA	218.46 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.18
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 87103924) is [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is CC1(C(F)(F)F)CN([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O.

What is the InChIKey of [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is AVLUDTGHSWCQRM-HSNVITMPSA-N. The full InChI is InChI=1S/C11H18F3N2O13P3/c1-10(11(12,13)14)5-16(9(18)15-8(10)17)7-3-2-6(27-7)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h6-7H,2-5H2,1H3,(H,22,23)(H,24,25)(H,15,17,18)(H2,19,20,21)/t6-,7+,10?/m0/s1.

What are the key properties of [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 536.18 g/mol, XLogP of 0.96, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87103924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).