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

C11H21N2O13P3S — CID 130270395

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

[hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 130270395) has the molecular formula C11H21N2O13P3S and a molecular weight of 514.28 g/mol. Its IUPAC name is [hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 130270395
• Molecular Formula: C11H21N2O13P3S
• Molecular Weight: 514.28 g/mol
• Exact Mass: 514.00
• IUPAC Name: [hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: CC1=CN(C2C[C@H](OCS)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1
• InChI: InChI=1S/C11H21N2O13P3S/c1-7-3-12-11(14)13(4-7)10-2-8(22-6-30)9(24-10)5-23-28(18,19)26-29(20,21)25-27(15,16)17/h4,8-10,30H,2-3,5-6H2,1H3,(H,12,14)(H,18,19)(H,20,21)(H2,15,16,17)/t8-,9?,10?/m0/s1
• InChIKey: NGSAYPCHBZGQQQ-IDKOKCKLSA-N
• XLogP: 0.65
• TPSA: 210.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.28
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 130270395) is [hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is CC1=CN(C2C[C@H](OCS)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1.

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

The InChIKey is NGSAYPCHBZGQQQ-IDKOKCKLSA-N. The full InChI is InChI=1S/C11H21N2O13P3S/c1-7-3-12-11(14)13(4-7)10-2-8(22-6-30)9(24-10)5-23-28(18,19)26-29(20,21)25-27(15,16)17/h4,8-10,30H,2-3,5-6H2,1H3,(H,12,14)(H,18,19)(H,20,21)(H2,15,16,17)/t8-,9?,10?/m0/s1.

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

[hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 514.28 g/mol, XLogP of 0.65, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 130270395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).