3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C28H48N5O5PSi — CID 167553037

About 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 167553037) has the molecular formula C28H48N5O5PSi and a molecular weight of 593.78 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 167553037
• Molecular Formula: C28H48N5O5PSi
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.32
• IUPAC Name: 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: CC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(C)nc32)C(O[Si](C)(C)C(C)(C)C)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C28H48N5O5PSi/c1-12-22-23(37-39(35-17-13-15-29)33(18(2)3)19(4)5)24(38-40(10,11)28(7,8)9)27(36-22)32-16-14-21-25(32)30-20(6)31-26(21)34/h14,16,18-19,22-24,27H,12-13,17H2,1-11H3,(H,30,31,34)/t22-,23+,24?,27-,39?/m1/s1
• InChIKey: CQSMGSKIYBJDDG-CFMBFPBTSA-N
• XLogP: 6.39
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 167553037) is 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(C)nc32)C(O[Si](C)(C)C(C)(C)C)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is CQSMGSKIYBJDDG-CFMBFPBTSA-N. The full InChI is InChI=1S/C28H48N5O5PSi/c1-12-22-23(37-39(35-17-13-15-29)33(18(2)3)19(4)5)24(38-40(10,11)28(7,8)9)27(36-22)32-16-14-21-25(32)30-20(6)31-26(21)34/h14,16,18-19,22-24,27H,12-13,17H2,1-11H3,(H,30,31,34)/t22-,23+,24?,27-,39?/m1/s1.

What are the key properties of 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 593.78 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 167553037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).