[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

About [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 121406054) has the molecular formula C10H17N2O14P3S and a molecular weight of 514.24 g/mol. Its IUPAC name is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID	121406054
Molecular Formula	C10H17N2O14P3S
Molecular Weight	514.24 g/mol
Exact Mass	513.96
IUPAC Name	[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILES	CSn1cc([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C10H17N2O14P3S/c1-30-12-3-5(9(14)11-10(12)15)7-2-6(13)8(24-7)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7-,8-/m1/s1
InChIKey	STLSXQKITQVIBN-BWZBUEFSSA-N
XLogP	-0.80
TPSA	244.14 Å²
H-Bond Donors	6
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	514.24
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 [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 121406054) is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is CSn1cc([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is STLSXQKITQVIBN-BWZBUEFSSA-N. The full InChI is InChI=1S/C10H17N2O14P3S/c1-30-12-3-5(9(14)11-10(12)15)7-2-6(13)8(24-7)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7-,8-/m1/s1.

What are the key properties of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 514.24 g/mol, XLogP of -0.80, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121406054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).