1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C37H45N4O12PSi — CID 24824030

About 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 24824030) has the molecular formula C37H45N4O12PSi and a molecular weight of 796.84 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 24824030
• Molecular Formula: C37H45N4O12PSi
• Molecular Weight: 796.84 g/mol
• Exact Mass: 796.25
• IUPAC Name: 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[P@](=O)(OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC[C@H]32)c(=O)[nH]c1=O
• InChI: InChI=1S/C37H45N4O12PSi/c1-22-17-40(35(45)38-32(22)43)30-16-27(53-55(37(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25)29(50-30)21-49-54(47)48-20-26-31(52-54)28(19-42)51-34(26)41-18-23(2)33(44)39-36(41)46/h6-15,17-18,26-31,34,42H,16,19-21H2,1-5H3,(H,38,43,45)(H,39,44,46)/t26-,27+,28-,29-,30-,31+,34-,54+/m1/s1
• InChIKey: BYVMLSCFUSWHSL-OWCPQWSYSA-N
• XLogP: 1.98
• TPSA: 202.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.84
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 24824030) is 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[P@](=O)(OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC[C@H]32)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is BYVMLSCFUSWHSL-OWCPQWSYSA-N. The full InChI is InChI=1S/C37H45N4O12PSi/c1-22-17-40(35(45)38-32(22)43)30-16-27(53-55(37(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25)29(50-30)21-49-54(47)48-20-26-31(52-54)28(19-42)51-34(26)41-18-23(2)33(44)39-36(41)46/h6-15,17-18,26-31,34,42H,16,19-21H2,1-5H3,(H,38,43,45)(H,39,44,46)/t26-,27+,28-,29-,30-,31+,34-,54+/m1/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 796.84 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[(2S,4aR,5R,7R,7aS)-7-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 24824030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).