1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane

C26H38N3O6P — CID 159631329

About 1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane

1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane (PubChem CID 159631329) has the molecular formula C26H38N3O6P and a molecular weight of 522.59 g/mol. Its IUPAC name is 1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane
• PubChem CID: 159631329
• Molecular Formula: C26H38N3O6P
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.26
• IUPAC Name: 1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane
• SMILES: [2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(OCc1ccccc1C#C)N(C(C)C)C(C)C.[3H]C
• InChI: InChI=1S/C25H34N3O6P.CH4/c1-7-19-10-8-9-11-20(19)15-32-35(28(16(2)3)17(4)5)34-21-12-23(33-22(21)14-29)27-13-18(6)24(30)26-25(27)31;/h1,8-11,13,16-17,21-23,29H,12,14-15H2,2-6H3,(H,26,30,31);1H4/t21?,22-,23-,35?;/m1./s1/i29D;1T
• InChIKey: MPDYDTPQBAMGNR-MIXYEQCWSA-N
• XLogP: 3.69
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane (CID 159631329) is 1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane.

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

The canonical SMILES for 1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane is [2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(OCc1ccccc1C#C)N(C(C)C)C(C)C.[3H]C.

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

The InChIKey is MPDYDTPQBAMGNR-MIXYEQCWSA-N. The full InChI is InChI=1S/C25H34N3O6P.CH4/c1-7-19-10-8-9-11-20(19)15-32-35(28(16(2)3)17(4)5)34-21-12-23(33-22(21)14-29)27-13-18(6)24(30)26-25(27)31;/h1,8-11,13,16-17,21-23,29H,12,14-15H2,2-6H3,(H,26,30,31);1H4/t21?,22-,23-,35?;/m1./s1/i29D;1T.

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

1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane has a molecular weight of 522.59 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-[(2-ethynylphenyl)methoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane is sourced from PubChem (CID 159631329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).