[(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

C48H61N5O9Si2 — CID 101089649

About [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

[(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (PubChem CID 101089649) has the molecular formula C48H61N5O9Si2 and a molecular weight of 908.21 g/mol. Its IUPAC name is [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate.

Molecular Properties

• Compound Name: [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
• PubChem CID: 101089649
• Molecular Formula: C48H61N5O9Si2
• Molecular Weight: 908.21 g/mol
• Exact Mass: 907.40
• IUPAC Name: [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Nc2ncnc3c2ncn3[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1OC(C)=O
• InChI: InChI=1S/C48H61N5O9Si2/c1-26(54)58-42-33-21-31-18-17-29-15-14-16-30-19-20-32(38(31)37(29)30)39(33)40(43(59-27(2)55)44(42)60-28(3)56)52-45-41-46(50-24-49-45)53(25-51-41)36-22-34(62-64(12,13)48(7,8)9)35(61-36)23-57-63(10,11)47(4,5)6/h14-21,24-25,34-36,40,42-44H,22-23H2,1-13H3,(H,49,50,52)/t34-,35+,36+,40-,42+,43-,44-/m0/s1
• InChIKey: GAUKQNUTXVWDFD-HOIDAQGUSA-N
• XLogP: 10.06
• TPSA: 162.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.21
LogP ≤ 5	10.06
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 [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?

The IUPAC name of [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (CID 101089649) is [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate.

What is the SMILES notation for [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?

The canonical SMILES for [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](Nc2ncnc3c2ncn3[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1OC(C)=O.

What is the InChIKey of [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?

The InChIKey is GAUKQNUTXVWDFD-HOIDAQGUSA-N. The full InChI is InChI=1S/C48H61N5O9Si2/c1-26(54)58-42-33-21-31-18-17-29-15-14-16-30-19-20-32(38(31)37(29)30)39(33)40(43(59-27(2)55)44(42)60-28(3)56)52-45-41-46(50-24-49-45)53(25-51-41)36-22-34(62-64(12,13)48(7,8)9)35(61-36)23-57-63(10,11)47(4,5)6/h14-21,24-25,34-36,40,42-44H,22-23H2,1-13H3,(H,49,50,52)/t34-,35+,36+,40-,42+,43-,44-/m0/s1.

What are the key properties of [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?

[(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate has a molecular weight of 908.21 g/mol, XLogP of 10.06, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate is sourced from PubChem (CID 101089649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).