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

C29H43N4O11PS — CID 161422054

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

[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane (PubChem CID 161422054) has the molecular formula C29H43N4O11PS and a molecular weight of 686.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane
• PubChem CID: 161422054
• Molecular Formula: C29H43N4O11PS
• Molecular Weight: 686.72 g/mol
• Exact Mass: 686.24
• IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane
• SMILES: C.CC(=O)O[C@@H]1[C@@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CO)O[C@@H](n2ccc(N)nc2=O)[C@]1(C)OC(C)=O
• InChI: InChI=1S/C28H39N4O11PS.CH4/c1-18(34)41-23-21(42-24(28(23,5)43-19(2)35)32-12-11-22(29)31-26(32)37)16-40-44(38,30-15-20-9-7-6-8-10-20)39-13-14-45-25(36)27(3,4)17-33;/h6-12,21,23-24,33H,13-17H2,1-5H3,(H,30,38)(H2,29,31,37);1H4/t21-,23-,24-,28-,44?;/m1./s1
• InChIKey: VWWAIBPGQYUFTL-MIFCRYRFSA-N
• XLogP: 2.82
• TPSA: 207.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane (CID 161422054) is [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane.

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

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

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

The InChIKey is VWWAIBPGQYUFTL-MIFCRYRFSA-N. The full InChI is InChI=1S/C28H39N4O11PS.CH4/c1-18(34)41-23-21(42-24(28(23,5)43-19(2)35)32-12-11-22(29)31-26(32)37)16-40-44(38,30-15-20-9-7-6-8-10-20)39-13-14-45-25(36)27(3,4)17-33;/h6-12,21,23-24,33H,13-17H2,1-5H3,(H,30,38)(H2,29,31,37);1H4/t21-,23-,24-,28-,44?;/m1./s1.

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

[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane has a molecular weight of 686.72 g/mol, XLogP of 2.82, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane is sourced from PubChem (CID 161422054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).