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

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

[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 164761341) has the molecular formula C12H21N2O14P3S2 and a molecular weight of 574.36 g/mol. Its IUPAC name is [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID	164761341
Molecular Formula	C12H21N2O14P3S2
Molecular Weight	574.36 g/mol
Exact Mass	573.96
IUPAC Name	[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILES	Cc1cn([C@H]2CC(OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C12H21N2O14P3S2/c1-7-4-14(12(16)13-11(7)15)10-3-8(24-6-33(2)32)9(26-10)5-25-30(20,21)28-31(22,23)27-29(17,18)19/h4,8-10H,3,5-6H2,1-2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t8?,9-,10-,33?/m1/s1
InChIKey	ARGIEOMNZOVIDA-HNLMVHMPSA-N
XLogP	-0.47
TPSA	233.14 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	11
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.36
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
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,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 164761341) is [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2CC(OCS(C)=S)[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,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is ARGIEOMNZOVIDA-HNLMVHMPSA-N. The full InChI is InChI=1S/C12H21N2O14P3S2/c1-7-4-14(12(16)13-11(7)15)10-3-8(24-6-33(2)32)9(26-10)5-25-30(20,21)28-31(22,23)27-29(17,18)19/h4,8-10H,3,5-6H2,1-2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t8?,9-,10-,33?/m1/s1.

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

[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 574.36 g/mol, XLogP of -0.47, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 164761341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).