1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane

C25H39BrN3O6P — CID 160736243

About 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane

1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane (PubChem CID 160736243) has the molecular formula C25H39BrN3O6P and a molecular weight of 591.49 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane
• PubChem CID: 160736243
• Molecular Formula: C25H39BrN3O6P
• Molecular Weight: 591.49 g/mol
• Exact Mass: 590.19
• IUPAC Name: 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane
• SMILES: [2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(OC(C)c1ccc(Br)cc1)N(C(C)C)C(C)C.[3H]C
• InChI: InChI=1S/C24H35BrN3O6P.CH4/c1-14(2)28(15(3)4)35(33-17(6)18-7-9-19(25)10-8-18)34-20-11-22(32-21(20)13-29)27-12-16(5)23(30)26-24(27)31;/h7-10,12,14-15,17,20-22,29H,11,13H2,1-6H3,(H,26,30,31);1H4/t17?,20?,21-,22-,35?;/m1./s1/i29D;1T
• InChIKey: RUZIVIZZKVCNQL-JNMPEPJPSA-N
• XLogP: 5.03
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane?

The IUPAC name of 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane (CID 160736243) is 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane.

What is the SMILES notation for 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane?

The canonical SMILES for 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane is [2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(OC(C)c1ccc(Br)cc1)N(C(C)C)C(C)C.[3H]C.

What is the InChIKey of 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane?

The InChIKey is RUZIVIZZKVCNQL-JNMPEPJPSA-N. The full InChI is InChI=1S/C24H35BrN3O6P.CH4/c1-14(2)28(15(3)4)35(33-17(6)18-7-9-19(25)10-8-18)34-20-11-22(32-21(20)13-29)27-12-16(5)23(30)26-24(27)31;/h7-10,12,14-15,17,20-22,29H,11,13H2,1-6H3,(H,26,30,31);1H4/t17?,20?,21-,22-,35?;/m1./s1/i29D;1T.

What are the key properties of 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane?

1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane has a molecular weight of 591.49 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[1-(4-bromophenyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane is sourced from PubChem (CID 160736243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).