[(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate

C42H50ClN5O10Si — CID 153301049

About [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate (PubChem CID 153301049) has the molecular formula C42H50ClN5O10Si and a molecular weight of 848.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
• PubChem CID: 153301049
• Molecular Formula: C42H50ClN5O10Si
• Molecular Weight: 848.43 g/mol
• Exact Mass: 847.30
• IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
• SMILES: C#C[C@@]1(OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H50ClN5O10Si/c1-13-42(56-27(3)50)30(24-53-59(41(10,11)12,28-20-16-14-17-21-28)29-22-18-15-19-23-29)55-35(32(42)54-26(2)49)47-25-44-31-33(47)45-36(43)46-34(31)48(37(51)57-39(4,5)6)38(52)58-40(7,8)9/h1,14-23,25,30,32,35H,24H2,2-12H3/t30-,32+,35-,42-/m1/s1
• InChIKey: DWKMUBSMEIBYMN-ZYJSMRIGSA-N
• XLogP: 6.50
• TPSA: 170.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.43
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate (CID 153301049) is [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate is C#C[C@@]1(OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate?

The InChIKey is DWKMUBSMEIBYMN-ZYJSMRIGSA-N. The full InChI is InChI=1S/C42H50ClN5O10Si/c1-13-42(56-27(3)50)30(24-53-59(41(10,11)12,28-20-16-14-17-21-28)29-22-18-15-19-23-29)55-35(32(42)54-26(2)49)47-25-44-31-33(47)45-36(43)46-34(31)48(37(51)57-39(4,5)6)38(52)58-40(7,8)9/h1,14-23,25,30,32,35H,24H2,2-12H3/t30-,32+,35-,42-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate?

[(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate has a molecular weight of 848.43 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-acetyloxy-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate is sourced from PubChem (CID 153301049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).