1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane

C28H39BrN3O6P — CID 161110065

About 1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane

1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane (PubChem CID 161110065) has the molecular formula C28H39BrN3O6P and a molecular weight of 627.53 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[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-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane
• PubChem CID: 161110065
• Molecular Formula: C28H39BrN3O6P
• Molecular Weight: 627.53 g/mol
• Exact Mass: 626.19
• IUPAC Name: 1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[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(OCc1ccc2cc(Br)ccc2c1)N(C(C)C)C(C)C.[3H]C
• InChI: InChI=1S/C27H35BrN3O6P.CH4/c1-16(2)31(17(3)4)38(35-15-19-6-7-21-11-22(28)9-8-20(21)10-19)37-23-12-25(36-24(23)14-32)30-13-18(5)26(33)29-27(30)34;/h6-11,13,16-17,23-25,32H,12,14-15H2,1-5H3,(H,29,33,34);1H4/t23?,24-,25-,38?;/m1./s1/i32D;1T
• InChIKey: UJOMUCXLWUTFTB-TUGPKBDOSA-N
• XLogP: 5.62
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.53
LogP ≤ 5	5.62
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-[(6-bromonaphthalen-2-yl)methoxy-[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-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane (CID 161110065) is 1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[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-[(6-bromonaphthalen-2-yl)methoxy-[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-[(6-bromonaphthalen-2-yl)methoxy-[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(OCc1ccc2cc(Br)ccc2c1)N(C(C)C)C(C)C.[3H]C.

What is the InChIKey of 1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane?

The InChIKey is UJOMUCXLWUTFTB-TUGPKBDOSA-N. The full InChI is InChI=1S/C27H35BrN3O6P.CH4/c1-16(2)31(17(3)4)38(35-15-19-6-7-21-11-22(28)9-8-20(21)10-19)37-23-12-25(36-24(23)14-32)30-13-18(5)26(33)29-27(30)34;/h6-11,13,16-17,23-25,32H,12,14-15H2,1-5H3,(H,29,33,34);1H4/t23?,24-,25-,38?;/m1./s1/i32D;1T.

What are the key properties of 1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane?

1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane has a molecular weight of 627.53 g/mol, XLogP of 5.62, 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-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane is sourced from PubChem (CID 161110065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).