1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C35H57N9O10P2 — CID 157130091

About 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]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-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 157130091) has the molecular formula C35H57N9O10P2 and a molecular weight of 825.84 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]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-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 157130091
• Molecular Formula: C35H57N9O10P2
• Molecular Weight: 825.84 g/mol
• Exact Mass: 825.37
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]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)OCCn1cnc2c(CNC)ncnc21)N(C(C)C)C(C)C
• InChI: InChI=1S/C35H57N9O10P2/c1-11-52-56(10,47)20-27(49-15-13-42-22-40-28-26(18-37-8)38-21-39-32(28)42)29-30(54-55(51-14-12-36-7)44(23(2)3)24(4)5)31(50-17-16-48-9)34(53-29)43-19-25(6)33(45)41-35(43)46/h19,21-24,27,29-31,34,37H,11-18,20H2,1-6,8-10H3,(H,41,45,46)/t27-,29-,30-,31-,34-,55?,56?/m1/s1
• InChIKey: UJKDWARDFRZWSN-RPZHGKEZSA-N
• XLogP: 3.33
• TPSA: 199.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.84
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]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-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 157130091) is 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]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-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]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-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]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)OCCn1cnc2c(CNC)ncnc21)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-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is UJKDWARDFRZWSN-RPZHGKEZSA-N. The full InChI is InChI=1S/C35H57N9O10P2/c1-11-52-56(10,47)20-27(49-15-13-42-22-40-28-26(18-37-8)38-21-39-32(28)42)29-30(54-55(51-14-12-36-7)44(23(2)3)24(4)5)31(50-17-16-48-9)34(53-29)43-19-25(6)33(45)41-35(43)46/h19,21-24,27,29-31,34,37H,11-18,20H2,1-6,8-10H3,(H,41,45,46)/t27-,29-,30-,31-,34-,55?,56?/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]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-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 825.84 g/mol, XLogP of 3.33, 24 rotatable bonds, 2 hydrogen bond donors, and 17 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-[(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[6-(methylaminomethyl)purin-9-yl]ethoxy]ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 157130091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).