(2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C42H62N20O4 — CID 88576035

About (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 88576035) has the molecular formula C42H62N20O4 and a molecular weight of 911.09 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 88576035
• Molecular Formula: C42H62N20O4
• Molecular Weight: 911.09 g/mol
• Exact Mass: 910.53
• IUPAC Name: (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CCn1nnc([C@@H]2CCC(n3cnc4c(NCCCCNc5cc(N6CC[C@@H](N(C)C)C6)cc6c5ncn6[C@@H]5O[C@H](c6nnn(CC)n6)[C@@H](O)[C@H]5O)nc(N5CC[C@@H](N(C)C)C5)nc43)O2)n1
• InChI: InChI=1S/C42H62N20O4/c1-7-61-51-37(49-53-61)30-11-12-31(65-30)60-24-46-33-38(47-42(48-40(33)60)58-18-14-26(22-58)56(5)6)44-16-10-9-15-43-28-19-27(57-17-13-25(21-57)55(3)4)20-29-32(28)45-23-59(29)41-35(64)34(63)36(66-41)39-50-54-62(8-2)52-39/h19-20,23-26,30-31,34-36,41,43,63-64H,7-18,21-22H2,1-6H3,(H,44,47,48)/t25-,26-,30+,31?,34+,35-,36+,41-/m1/s1
• InChIKey: XAQUCTFQXICHNE-YLWJJQQCSA-N
• XLogP: 1.82
• TPSA: 244.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.09
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 88576035) is (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCn1nnc([C@@H]2CCC(n3cnc4c(NCCCCNc5cc(N6CC[C@@H](N(C)C)C6)cc6c5ncn6[C@@H]5O[C@H](c6nnn(CC)n6)[C@@H](O)[C@H]5O)nc(N5CC[C@@H](N(C)C)C5)nc43)O2)n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is XAQUCTFQXICHNE-YLWJJQQCSA-N. The full InChI is InChI=1S/C42H62N20O4/c1-7-61-51-37(49-53-61)30-11-12-31(65-30)60-24-46-33-38(47-42(48-40(33)60)58-18-14-26(22-58)56(5)6)44-16-10-9-15-43-28-19-27(57-17-13-25(21-57)55(3)4)20-29-32(28)45-23-59(29)41-35(64)34(63)36(66-41)39-50-54-62(8-2)52-39/h19-20,23-26,30-31,34-36,41,43,63-64H,7-18,21-22H2,1-6H3,(H,44,47,48)/t25-,26-,30+,31?,34+,35-,36+,41-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 911.09 g/mol, XLogP of 1.82, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(5S)-5-(2-ethyltetrazol-5-yl)oxolan-2-yl]purin-6-yl]amino]butylamino]benzimidazol-1-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 88576035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).