[(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate

C29H41N4O10PS — CID 89148883

About [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate

[(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate (PubChem CID 89148883) has the molecular formula C29H41N4O10PS and a molecular weight of 668.71 g/mol. Its IUPAC name is [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate.

Molecular Properties

• Compound Name: [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate
• PubChem CID: 89148883
• Molecular Formula: C29H41N4O10PS
• Molecular Weight: 668.71 g/mol
• Exact Mass: 668.23
• IUPAC Name: [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate
• SMILES: CC(=O)OC1[C@@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CO)C[C@@H](n2ccc(N)nc2=O)C1(C)OC(C)=O
• InChI: InChI=1S/C29H41N4O10PS/c1-19(35)42-25-22(15-23(29(25,5)43-20(2)36)33-12-11-24(30)32-27(33)38)17-41-44(39,31-16-21-9-7-6-8-10-21)40-13-14-45-26(37)28(3,4)18-34/h6-12,22-23,25,34H,13-18H2,1-5H3,(H,31,39)(H2,30,32,38)/t22-,23-,25?,29?,44?/m1/s1
• InChIKey: VMWZDUMHKQJHQJ-JGMRIBGVSA-N
• XLogP: 2.85
• TPSA: 198.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.71
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate?

The IUPAC name of [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate (CID 89148883) is [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate.

What is the SMILES notation for [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate?

The canonical SMILES for [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate is CC(=O)OC1[C@@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CO)C[C@@H](n2ccc(N)nc2=O)C1(C)OC(C)=O.

What is the InChIKey of [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate?

The InChIKey is VMWZDUMHKQJHQJ-JGMRIBGVSA-N. The full InChI is InChI=1S/C29H41N4O10PS/c1-19(35)42-25-22(15-23(29(25,5)43-20(2)36)33-12-11-24(30)32-27(33)38)17-41-44(39,31-16-21-9-7-6-8-10-21)40-13-14-45-26(37)28(3,4)18-34/h6-12,22-23,25,34H,13-18H2,1-5H3,(H,31,39)(H2,30,32,38)/t22-,23-,25?,29?,44?/m1/s1.

What are the key properties of [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate?

[(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate has a molecular weight of 668.71 g/mol, XLogP of 2.85, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate is sourced from PubChem (CID 89148883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).