4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one

C28H44N4O6Si — CID 157455234

About 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one (PubChem CID 157455234) has the molecular formula C28H44N4O6Si and a molecular weight of 560.77 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one
• PubChem CID: 157455234
• Molecular Formula: C28H44N4O6Si
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.30
• IUPAC Name: 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one
• SMILES: CC[C@H]1O[C@@H](n2cc(CO[C@H](c3ccccc3[N+](=O)[O-])C(C)(C)C)c(N)nc2=O)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H44N4O6Si/c1-10-21-22(38-39(8,9)28(5,6)7)15-23(37-21)31-16-18(25(29)30-26(31)33)17-36-24(27(2,3)4)19-13-11-12-14-20(19)32(34)35/h11-14,16,21-24H,10,15,17H2,1-9H3,(H2,29,30,33)/t21-,22-,23-,24-/m1/s1
• InChIKey: VRAJABXPKUQGNJ-MOUTVQLLSA-N
• XLogP: 6.13
• TPSA: 131.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one (CID 157455234) is 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one is CC[C@H]1O[C@@H](n2cc(CO[C@H](c3ccccc3[N+](=O)[O-])C(C)(C)C)c(N)nc2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one?

The InChIKey is VRAJABXPKUQGNJ-MOUTVQLLSA-N. The full InChI is InChI=1S/C28H44N4O6Si/c1-10-21-22(38-39(8,9)28(5,6)7)15-23(37-21)31-16-18(25(29)30-26(31)33)17-36-24(27(2,3)4)19-13-11-12-14-20(19)32(34)35/h11-14,16,21-24H,10,15,17H2,1-9H3,(H2,29,30,33)/t21-,22-,23-,24-/m1/s1.

What are the key properties of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one?

4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one has a molecular weight of 560.77 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one is sourced from PubChem (CID 157455234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).