1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

C30H43FN5O5PS2 — CID 129062346

About 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 129062346) has the molecular formula C30H43FN5O5PS2 and a molecular weight of 668.82 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 129062346
• Molecular Formula: C30H43FN5O5PS2
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.25
• IUPAC Name: 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
• SMILES: [2H]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(OCCc1ccccc1SSC(C)(C)Cn1ccnc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C30H43FN5O5PS2/c1-20(2)36(21(3)4)42(41-27-22(5)40-28(26(27)31)35-15-12-25(37)33-29(35)38)39-17-13-23-10-8-9-11-24(23)43-44-30(6,7)18-34-16-14-32-19-34/h8-12,14-16,19-22,26-28H,13,17-18H2,1-7H3,(H,33,37,38)/t22-,26+,27?,28-,42?/m1/s1/i5D
• InChIKey: SPDRTURVFQHZGV-NAGOIPGVSA-N
• XLogP: 6.20
• TPSA: 103.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (CID 129062346) is 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is [2H]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(OCCc1ccccc1SSC(C)(C)Cn1ccnc1)N(C(C)C)C(C)C.

What is the InChIKey of 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is SPDRTURVFQHZGV-NAGOIPGVSA-N. The full InChI is InChI=1S/C30H43FN5O5PS2/c1-20(2)36(21(3)4)42(41-27-22(5)40-28(26(27)31)35-15-12-25(37)33-29(35)38)39-17-13-23-10-8-9-11-24(23)43-44-30(6,7)18-34-16-14-32-19-34/h8-12,14-16,19-22,26-28H,13,17-18H2,1-7H3,(H,33,37,38)/t22-,26+,27?,28-,42?/m1/s1/i5D.

What are the key properties of 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 668.82 g/mol, XLogP of 6.20, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[(1-imidazol-1-yl-2-methylpropan-2-yl)disulfanyl]phenyl]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 129062346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).