propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C23H31N2O10P — CID 157210661

About propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157210661) has the molecular formula C23H31N2O10P and a molecular weight of 526.48 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157210661
• Molecular Formula: C23H31N2O10P
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.17
• IUPAC Name: propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: Cc1cn([C@H]2O[C@@H](CO[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H31N2O10P/c1-13(2)33-22(29)15(4)12-36(31,35-16-8-6-5-7-9-16)32-11-17-18(26)19(27)21(34-17)25-10-14(3)20(28)24-23(25)30/h5-10,13,15,17-19,21,26-27H,11-12H2,1-4H3,(H,24,28,30)/t15-,17+,18?,19-,21+,36+/m1/s1
• InChIKey: GKQIBQXJIBKZJN-MHAYKKTOSA-N
• XLogP: 1.34
• TPSA: 166.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 157210661) is propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is Cc1cn([C@H]2O[C@@H](CO[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is GKQIBQXJIBKZJN-MHAYKKTOSA-N. The full InChI is InChI=1S/C23H31N2O10P/c1-13(2)33-22(29)15(4)12-36(31,35-16-8-6-5-7-9-16)32-11-17-18(26)19(27)21(34-17)25-10-14(3)20(28)24-23(25)30/h5-10,13,15,17-19,21,26-27H,11-12H2,1-4H3,(H,24,28,30)/t15-,17+,18?,19-,21+,36+/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 526.48 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157210661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).