S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C16H26N3O10PS — CID 45101460

About S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 45101460) has the molecular formula C16H26N3O10PS and a molecular weight of 483.44 g/mol. Its IUPAC name is S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 45101460
• Molecular Formula: C16H26N3O10PS
• Molecular Weight: 483.44 g/mol
• Exact Mass: 483.11
• IUPAC Name: S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: CC(C)(C)C(=O)SCCOP(=O)(O)OOC[C@H]1O[C@@H](c2cc(N)nc(=O)[nH]2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C16H26N3O10PS/c1-16(2,3)14(22)31-5-4-27-30(24,25)29-26-7-9-11(20)12(21)13(28-9)8-6-10(17)19-15(23)18-8/h6,9,11-13,20-21H,4-5,7H2,1-3H3,(H,24,25)(H3,17,18,19,23)/t9-,11-,12+,13+/m1/s1
• InChIKey: KOCOOCPSWDRXQJ-XEZLXBQYSA-N
• XLogP: -0.12
• TPSA: 203.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.44
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 45101460) is S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(=O)(O)OOC[C@H]1O[C@@H](c2cc(N)nc(=O)[nH]2)[C@@H](O)[C@@H]1O.

What is the InChIKey of S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is KOCOOCPSWDRXQJ-XEZLXBQYSA-N. The full InChI is InChI=1S/C16H26N3O10PS/c1-16(2,3)14(22)31-5-4-27-30(24,25)29-26-7-9-11(20)12(21)13(28-9)8-6-10(17)19-15(23)18-8/h6,9,11-13,20-21H,4-5,7H2,1-3H3,(H,24,25)(H3,17,18,19,23)/t9-,11-,12+,13+/m1/s1.

What are the key properties of S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 483.44 g/mol, XLogP of -0.12, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methylperoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 45101460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).