methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate

C25H29N2O9PS — CID 158046361

About methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate

methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate (PubChem CID 158046361) has the molecular formula C25H29N2O9PS and a molecular weight of 564.55 g/mol. Its IUPAC name is methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate
• PubChem CID: 158046361
• Molecular Formula: C25H29N2O9PS
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.13
• IUPAC Name: methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate
• SMILES: COC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C25H29N2O9PS/c1-15(22(30)33-3)14-37(32,36-18-10-6-8-16-7-4-5-9-17(16)18)34-13-19-21(29)25(2,31)23(35-19)27-12-11-20(28)26-24(27)38/h4-12,15,19,21,23,29,31H,13-14H2,1-3H3,(H,26,28,38)/t15-,19-,21+,23-,25?,37+/m1/s1
• InChIKey: UCWKWICMNXZMRN-YJRWYPEZSA-N
• XLogP: 3.17
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

The IUPAC name of methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate (CID 158046361) is methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate is COC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

The InChIKey is UCWKWICMNXZMRN-YJRWYPEZSA-N. The full InChI is InChI=1S/C25H29N2O9PS/c1-15(22(30)33-3)14-37(32,36-18-10-6-8-16-7-4-5-9-17(16)18)34-13-19-21(29)25(2,31)23(35-19)27-12-11-20(28)26-24(27)38/h4-12,15,19,21,23,29,31H,13-14H2,1-3H3,(H,26,28,38)/t15-,19-,21+,23-,25?,37+/m1/s1.

What are the key properties of methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate has a molecular weight of 564.55 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 158046361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).