[[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium

About [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium

[[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium (PubChem CID 167532440) has the molecular formula C14H20N2O9P3+ and a molecular weight of 455.25 g/mol. Its IUPAC name is [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium.

Molecular Properties

Compound Name	[[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium
PubChem CID	167532440
Molecular Formula	C14H20N2O9P3+
Molecular Weight	455.25 g/mol
Exact Mass	455.05
IUPAC Name	[[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium
SMILES	[2H]/C(=C(/[2H])P(=O)(COP=O)O[P+](C)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1C
InChI	InChI=1S/C14H19N2O9P3/c1-9-10(5-7-28(21,8-23-26-19)25-27(3)20)24-13(12(9)22-2)16-6-4-11(17)15-14(16)18/h4-7,9-10,12-13H,8H2,1-3H3/p+1/b7-5+/t9-,10+,12?,13+,28?/m0/s1/i5D,7D
InChIKey	YYGWBFWXHDPVNP-CEINKNHKSA-O
XLogP	2.45
TPSA	142.99 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.25
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium?

The IUPAC name of [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium (CID 167532440) is [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium.

What is the SMILES notation for [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium?

The canonical SMILES for [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium is [2H]/C(=C(/[2H])P(=O)(COP=O)O[P+](C)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1C.

What is the InChIKey of [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium?

The InChIKey is YYGWBFWXHDPVNP-CEINKNHKSA-O. The full InChI is InChI=1S/C14H19N2O9P3/c1-9-10(5-7-28(21,8-23-26-19)25-27(3)20)24-13(12(9)22-2)16-6-4-11(17)15-14(16)18/h4-7,9-10,12-13H,8H2,1-3H3/p+1/b7-5+/t9-,10+,12?,13+,28?/m0/s1/i5D,7D.

What are the key properties of [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium?

[[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium has a molecular weight of 455.25 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium is sourced from PubChem (CID 167532440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).