[[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

About [[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 118613561) has the molecular formula C11H19N2O13P3S and a molecular weight of 512.26 g/mol. Its IUPAC name is [[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
PubChem CID	118613561
Molecular Formula	C11H19N2O13P3S
Molecular Weight	512.26 g/mol
Exact Mass	511.98
IUPAC Name	[[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILES	C=C1NC(=O)C([C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)=CN1C
InChI	InChI=1S/C11H19N2O13P3S/c1-5-12-11(16)6(3-13(5)2)10-9(15)8(14)7(24-10)4-23-29(22,30)26-28(20,21)25-27(17,18)19/h3,7-10,14-15H,1,4H2,2H3,(H,12,16)(H,20,21)(H,22,30)(H2,17,18,19)/t7-,8?,9+,10+,29?/m1/s1
InChIKey	ZNRQOWBTBXCXPZ-DHZJYAPOSA-N
XLogP	-1.65
TPSA	224.78 Å²
H-Bond Donors	7
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.26
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	7
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,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 118613561) is [[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is C=C1NC(=O)C([C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)=CN1C.

What is the InChIKey of [[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The InChIKey is ZNRQOWBTBXCXPZ-DHZJYAPOSA-N. The full InChI is InChI=1S/C11H19N2O13P3S/c1-5-12-11(16)6(3-13(5)2)10-9(15)8(14)7(24-10)4-23-29(22,30)26-28(20,21)25-27(17,18)19/h3,7-10,14-15H,1,4H2,2H3,(H,12,16)(H,20,21)(H,22,30)(H2,17,18,19)/t7-,8?,9+,10+,29?/m1/s1.

What are the key properties of [[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

[[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 512.26 g/mol, XLogP of -1.65, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5S)-3,4-dihydroxy-5-(1-methyl-2-methylidene-4-oxopyrimidin-5-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 118613561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).