S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C22H37N4O9PS — CID 173466627

About S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 173466627) has the molecular formula C22H37N4O9PS and a molecular weight of 564.60 g/mol. Its IUPAC name is S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 173466627
• Molecular Formula: C22H37N4O9PS
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.20
• IUPAC Name: S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(OC[C@H]1O[C@H](n2ccc(N)nc2=O)C(C)(O)C1O)N1CCCCC1
• InChI: InChI=1S/C22H37N4O9PS/c1-21(2,14-27)19(29)37-12-11-33-36(32,25-8-5-4-6-9-25)34-13-15-17(28)22(3,31)18(35-15)26-10-7-16(23)24-20(26)30/h7,10,15,17-18,27-28,31H,4-6,8-9,11-14H2,1-3H3,(H2,23,24,30)/t15-,17?,18+,22?,36?/m1/s1
• InChIKey: YCLWNRCKXSHEFT-CDEWHGTESA-N
• XLogP: 0.74
• TPSA: 186.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 173466627) is S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(OC[C@H]1O[C@H](n2ccc(N)nc2=O)C(C)(O)C1O)N1CCCCC1.

What is the InChIKey of S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is YCLWNRCKXSHEFT-CDEWHGTESA-N. The full InChI is InChI=1S/C22H37N4O9PS/c1-21(2,14-27)19(29)37-12-11-33-36(32,25-8-5-4-6-9-25)34-13-15-17(28)22(3,31)18(35-15)26-10-7-16(23)24-20(26)30/h7,10,15,17-18,27-28,31H,4-6,8-9,11-14H2,1-3H3,(H2,23,24,30)/t15-,17?,18+,22?,36?/m1/s1.

What are the key properties of S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 564.60 g/mol, XLogP of 0.74, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 173466627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).