1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane

C23H41N4O8P — CID 161184904

About 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane

1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane (PubChem CID 161184904) has the molecular formula C23H41N4O8P and a molecular weight of 535.59 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane
• PubChem CID: 161184904
• Molecular Formula: C23H41N4O8P
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.28
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane
• SMILES: [2H]C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCCO)[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC
• InChI: InChI=1S/C22H37N4O7P.CH4O/c1-14(2)26(15(3)4)34(31-12-9-23-7)33-18-17(6)32-21(19(18)30-11-8-10-27)25-13-16(5)20(28)24-22(25)29;1-2/h13-15,17-19,21,27H,8-12H2,1-6H3,(H,24,28,29);2H,1H3/t17-,18-,19-,21-,34?;/m1./s1/i6D;2T
• InChIKey: USYOMGRBNIQTBH-CYPAEENESA-N
• XLogP: 1.81
• TPSA: 139.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane?

The IUPAC name of 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane (CID 161184904) is 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane?

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane is [2H]C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCCO)[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.

What is the InChIKey of 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane?

The InChIKey is USYOMGRBNIQTBH-CYPAEENESA-N. The full InChI is InChI=1S/C22H37N4O7P.CH4O/c1-14(2)26(15(3)4)34(31-12-9-23-7)33-18-17(6)32-21(19(18)30-11-8-10-27)25-13-16(5)20(28)24-22(25)29;1-2/h13-15,17-19,21,27H,8-12H2,1-6H3,(H,24,28,29);2H,1H3/t17-,18-,19-,21-,34?;/m1./s1/i6D;2T.

What are the key properties of 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane?

1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane has a molecular weight of 535.59 g/mol, XLogP of 1.81, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane is sourced from PubChem (CID 161184904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).