1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C29H50N4O12P2 — CID 157497894

About 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 157497894) has the molecular formula C29H50N4O12P2 and a molecular weight of 708.68 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 157497894
• Molecular Formula: C29H50N4O12P2
• Molecular Weight: 708.68 g/mol
• Exact Mass: 708.29
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: [C-]#[N+]CCOP(O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1[C@H](CP(C)(=O)OCC)OCC(=O)CO)N(C(C)C)C(C)C
• InChI: InChI=1S/C29H50N4O12P2/c1-10-43-47(9,38)18-23(41-17-22(35)16-34)24-25(45-46(42-12-11-30-7)33(19(2)3)20(4)5)26(40-14-13-39-8)28(44-24)32-15-21(6)27(36)31-29(32)37/h15,19-20,23-26,28,34H,10-14,16-18H2,1-6,8-9H3,(H,31,36,37)/t23-,24+,25+,26+,28+,46?,47?/m0/s1
• InChIKey: IBYCQXSHBZPQDU-DZOSVMGFSA-N
• XLogP: 2.33
• TPSA: 181.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.68
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 157497894) is 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is [C-]#[N+]CCOP(O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1[C@H](CP(C)(=O)OCC)OCC(=O)CO)N(C(C)C)C(C)C.

What is the InChIKey of 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is IBYCQXSHBZPQDU-DZOSVMGFSA-N. The full InChI is InChI=1S/C29H50N4O12P2/c1-10-43-47(9,38)18-23(41-17-22(35)16-34)24-25(45-46(42-12-11-30-7)33(19(2)3)20(4)5)26(40-14-13-39-8)28(44-24)32-15-21(6)27(36)31-29(32)37/h15,19-20,23-26,28,34H,10-14,16-18H2,1-6,8-9H3,(H,31,36,37)/t23-,24+,25+,26+,28+,46?,47?/m0/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 708.68 g/mol, XLogP of 2.33, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 157497894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).