[hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C12H23N2O14P3S2 — CID 170657752

About [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 170657752) has the molecular formula C12H23N2O14P3S2 and a molecular weight of 576.37 g/mol. Its IUPAC name is [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 170657752
• Molecular Formula: C12H23N2O14P3S2
• Molecular Weight: 576.37 g/mol
• Exact Mass: 575.98
• IUPAC Name: [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: CC1=CN([C@H]2C[C@@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1O
• InChI: InChI=1S/C12H23N2O14P3S2/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/h4,8-11,15H,3,5-6H2,1-2H3,(H,13,16)(H,20,21)(H,22,23)(H2,17,18,19)/t8-,9-,10-,11?,33?/m1/s1
• InChIKey: PFKKHPJWTSNXDD-YFDBRILZSA-N
• XLogP: -0.26
• TPSA: 230.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.37
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 170657752) is [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is CC1=CN([C@H]2C[C@@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1O.

What is the InChIKey of [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is PFKKHPJWTSNXDD-YFDBRILZSA-N. The full InChI is InChI=1S/C12H23N2O14P3S2/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/h4,8-11,15H,3,5-6H2,1-2H3,(H,13,16)(H,20,21)(H,22,23)(H2,17,18,19)/t8-,9-,10-,11?,33?/m1/s1.

What are the key properties of [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 576.37 g/mol, XLogP of -0.26, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 170657752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).