S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate

C29H42ClN4O10PS — CID 123279963

About S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate

S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate (PubChem CID 123279963) has the molecular formula C29H42ClN4O10PS and a molecular weight of 705.17 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate
• PubChem CID: 123279963
• Molecular Formula: C29H42ClN4O10PS
• Molecular Weight: 705.17 g/mol
• Exact Mass: 704.20
• IUPAC Name: S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate
• SMILES: CC(C)[C@@H](N)C(=O)COC(C)(C)C(=O)SCCO[P@@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O
• InChI: InChI=1S/C29H42ClN4O10PS/c1-18(2)23(31)20(35)16-41-28(3,4)26(38)46-14-13-42-45(40,32-15-19-9-7-6-8-10-19)43-17-21-24(37)29(5,30)25(44-21)34-12-11-22(36)33-27(34)39/h6-12,18,21,23-25,37H,13-17,31H2,1-5H3,(H,32,40)(H,33,36,39)/t21-,23-,24-,25-,29-,45+/m1/s1
• InChIKey: JDMKBWMRXSQZFR-WMHLIUBSSA-N
• XLogP: 2.33
• TPSA: 201.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.17
LogP ≤ 5	2.33
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': 'alkyl_halide', '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,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate?

The IUPAC name of S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate (CID 123279963) is S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate.

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

The canonical SMILES for S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate is CC(C)[C@@H](N)C(=O)COC(C)(C)C(=O)SCCO[P@@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O.

What is the InChIKey of S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate?

The InChIKey is JDMKBWMRXSQZFR-WMHLIUBSSA-N. The full InChI is InChI=1S/C29H42ClN4O10PS/c1-18(2)23(31)20(35)16-41-28(3,4)26(38)46-14-13-42-45(40,32-15-19-9-7-6-8-10-19)43-17-21-24(37)29(5,30)25(44-21)34-12-11-22(36)33-27(34)39/h6-12,18,21,23-25,37H,13-17,31H2,1-5H3,(H,32,40)(H,33,36,39)/t21-,23-,24-,25-,29-,45+/m1/s1.

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

S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate has a molecular weight of 705.17 g/mol, XLogP of 2.33, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate is sourced from PubChem (CID 123279963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).