S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C24H34N3O10PS — CID 89148838

About S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 89148838) has the molecular formula C24H34N3O10PS and a molecular weight of 587.59 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 89148838
• Molecular Formula: C24H34N3O10PS
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.17
• IUPAC Name: S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1OC(n2ccc(=O)[nH]c2=O)C(O)C1(C)O
• InChI: InChI=1S/C24H34N3O10PS/c1-23(2,15-28)21(31)39-12-11-35-38(34,25-13-16-7-5-4-6-8-16)36-14-17-24(3,33)19(30)20(37-17)27-10-9-18(29)26-22(27)32/h4-10,17,19-20,28,30,33H,11-15H2,1-3H3,(H,25,34)(H,26,29,32)/t17-,19?,20?,24?,38?/m1/s1
• InChIKey: NLHYXUPMNUNDJA-MSNMTXBHSA-N
• XLogP: 0.76
• TPSA: 189.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	0.76
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 89148838) is S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1OC(n2ccc(=O)[nH]c2=O)C(O)C1(C)O.

What is the InChIKey of S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is NLHYXUPMNUNDJA-MSNMTXBHSA-N. The full InChI is InChI=1S/C24H34N3O10PS/c1-23(2,15-28)21(31)39-12-11-35-38(34,25-13-16-7-5-4-6-8-16)36-14-17-24(3,33)19(30)20(37-17)27-10-9-18(29)26-22(27)32/h4-10,17,19-20,28,30,33H,11-15H2,1-3H3,(H,25,34)(H,26,29,32)/t17-,19?,20?,24?,38?/m1/s1.

What are the key properties of S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 587.59 g/mol, XLogP of 0.76, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 89148838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).