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

C30H48N5O10PS — CID 160772007

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

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane (PubChem CID 160772007) has the molecular formula C30H48N5O10PS and a molecular weight of 701.78 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane
• PubChem CID: 160772007
• Molecular Formula: C30H48N5O10PS
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.29
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane
• SMILES: C.CC(C)C(N)C(=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)O
• InChI: InChI=1S/C29H44N5O10PS.CH4/c1-18(2)22(31)24(36)44-23-20(43-25(29(23,5)39)34-12-11-21(30)33-27(34)38)16-42-45(40,32-15-19-9-7-6-8-10-19)41-13-14-46-26(37)28(3,4)17-35;/h6-12,18,20,22-23,25,35,39H,13-17,31H2,1-5H3,(H,32,40)(H2,30,33,38);1H4/t20-,22?,23-,25-,29-,45?;/m1./s1
• InChIKey: RZLCKAPFSFXUJF-HCMCQWAFSA-N
• XLogP: 2.21
• TPSA: 227.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
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)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane (CID 160772007) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane is C.CC(C)C(N)C(=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)O.

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

The InChIKey is RZLCKAPFSFXUJF-HCMCQWAFSA-N. The full InChI is InChI=1S/C29H44N5O10PS.CH4/c1-18(2)22(31)24(36)44-23-20(43-25(29(23,5)39)34-12-11-21(30)33-27(34)38)16-42-45(40,32-15-19-9-7-6-8-10-19)41-13-14-46-26(37)28(3,4)17-35;/h6-12,18,20,22-23,25,35,39H,13-17,31H2,1-5H3,(H,32,40)(H2,30,33,38);1H4/t20-,22?,23-,25-,29-,45?;/m1./s1.

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

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane has a molecular weight of 701.78 g/mol, XLogP of 2.21, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane is sourced from PubChem (CID 160772007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).