1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane

C16H30N2O6Si — CID 159009443

About 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane

1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane (PubChem CID 159009443) has the molecular formula C16H30N2O6Si and a molecular weight of 377.52 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane.

Molecular Properties

• Compound Name: 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane
• PubChem CID: 159009443
• Molecular Formula: C16H30N2O6Si
• Molecular Weight: 377.52 g/mol
• Exact Mass: 377.20
• IUPAC Name: 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane
• SMILES: [2H]OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O.[3H]C
• InChI: InChI=1S/C15H26N2O6Si.CH4/c1-15(2,3)24(4,5)23-12-11(20)9(8-18)22-13(12)17-7-6-10(19)16-14(17)21;/h6-7,9,11-13,18,20H,8H2,1-5H3,(H,16,19,21);1H4/t9-,11?,12+,13-;/m1./s1/i18D;1T
• InChIKey: JSICAIUNSIYNGL-LLCWPFAFSA-N
• XLogP: 0.81
• TPSA: 113.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.52
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane?

The IUPAC name of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane (CID 159009443) is 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane.

What is the SMILES notation for 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane?

The canonical SMILES for 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane is [2H]OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O.[3H]C.

What is the InChIKey of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane?

The InChIKey is JSICAIUNSIYNGL-LLCWPFAFSA-N. The full InChI is InChI=1S/C15H26N2O6Si.CH4/c1-15(2,3)24(4,5)23-12-11(20)9(8-18)22-13(12)17-7-6-10(19)16-14(17)21;/h6-7,9,11-13,18,20H,8H2,1-5H3,(H,16,19,21);1H4/t9-,11?,12+,13-;/m1./s1/i18D;1T.

What are the key properties of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane?

1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane has a molecular weight of 377.52 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane is sourced from PubChem (CID 159009443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).