[(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate

C47H63N5O9Si2 — CID 10463452

About [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate

[(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate (PubChem CID 10463452) has the molecular formula C47H63N5O9Si2 and a molecular weight of 898.22 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate
• PubChem CID: 10463452
• Molecular Formula: C47H63N5O9Si2
• Molecular Weight: 898.22 g/mol
• Exact Mass: 897.42
• IUPAC Name: [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)c2ccc3c(c(C)cc4ccccc43)c2[C@H]1Nc1ncnc2c1ncn2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C47H63N5O9Si2/c1-26-21-30-17-15-16-18-31(30)32-19-20-33-38(37(26)32)39(42(58-28(3)54)43(59-29(4)55)41(33)57-27(2)53)51-44-40-45(49-24-48-44)52(25-50-40)36-22-34(61-63(13,14)47(8,9)10)35(60-36)23-56-62(11,12)46(5,6)7/h15-21,24-25,34-36,39,41-43H,22-23H2,1-14H3,(H,48,49,51)/t34-,35+,36+,39+,41-,42-,43+/m0/s1
• InChIKey: YGUGGIKCJBKSAJ-KTBUQPDESA-N
• XLogP: 9.78
• TPSA: 162.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.22
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate?

The IUPAC name of [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate (CID 10463452) is [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate.

What is the SMILES notation for [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate?

The canonical SMILES for [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)c2ccc3c(c(C)cc4ccccc43)c2[C@H]1Nc1ncnc2c1ncn2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate?

The InChIKey is YGUGGIKCJBKSAJ-KTBUQPDESA-N. The full InChI is InChI=1S/C47H63N5O9Si2/c1-26-21-30-17-15-16-18-31(30)32-19-20-33-38(37(26)32)39(42(58-28(3)54)43(59-29(4)55)41(33)57-27(2)53)51-44-40-45(49-24-48-44)52(25-50-40)36-22-34(61-63(13,14)47(8,9)10)35(60-36)23-56-62(11,12)46(5,6)7/h15-21,24-25,34-36,39,41-43H,22-23H2,1-14H3,(H,48,49,51)/t34-,35+,36+,39+,41-,42-,43+/m0/s1.

What are the key properties of [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate?

[(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate has a molecular weight of 898.22 g/mol, XLogP of 9.78, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4R)-1,2-diacetyloxy-4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-5-methyl-1,2,3,4-tetrahydrochrysen-3-yl] acetate is sourced from PubChem (CID 10463452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).