1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C28H35N3O6Si — CID 10530443

About 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10530443) has the molecular formula C28H35N3O6Si and a molecular weight of 537.69 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10530443
• Molecular Formula: C28H35N3O6Si
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: C=NOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C28H35N3O6Si/c1-19-17-31(27(33)30-25(19)32)26-24(34-6)23(22(36-26)18-35-29-5)37-38(28(2,3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-17,22-24,26H,5,18H2,1-4,6H3,(H,30,32,33)/t22-,23-,24-,26-/m1/s1
• InChIKey: SRQZJKZNZXRKBS-PMHJDTQVSA-N
• XLogP: 2.33
• TPSA: 104.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10530443) is 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is C=NOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is SRQZJKZNZXRKBS-PMHJDTQVSA-N. The full InChI is InChI=1S/C28H35N3O6Si/c1-19-17-31(27(33)30-25(19)32)26-24(34-6)23(22(36-26)18-35-29-5)37-38(28(2,3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-17,22-24,26H,5,18H2,1-4,6H3,(H,30,32,33)/t22-,23-,24-,26-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 537.69 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-[(methylideneamino)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10530443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).