3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione

C35H37N11O6 — CID 86623496

About 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione

3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 86623496) has the molecular formula C35H37N11O6 and a molecular weight of 707.75 g/mol. Its IUPAC name is 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione
• PubChem CID: 86623496
• Molecular Formula: C35H37N11O6
• Molecular Weight: 707.75 g/mol
• Exact Mass: 707.29
• IUPAC Name: 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](Nc6c(OC)c(=O)c6=O)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C35H37N11O6/c1-3-46-42-32(41-43-46)30-27(49)28(50)34(52-30)45-18-37-24-31(36-16-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20)39-35(40-33(24)45)44-15-14-21(17-44)38-23-25(47)26(48)29(23)51-2/h4-13,18,21-22,27-28,30,34,38,49-50H,3,14-17H2,1-2H3,(H,36,39,40)/t21-,27+,28-,30+,34-/m1/s1
• InChIKey: PTJGPMJJLPZGBH-PNRWHTLRSA-N
• XLogP: 1.36
• TPSA: 207.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.75
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione (CID 86623496) is 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](Nc6c(OC)c(=O)c6=O)C5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione?

The InChIKey is PTJGPMJJLPZGBH-PNRWHTLRSA-N. The full InChI is InChI=1S/C35H37N11O6/c1-3-46-42-32(41-43-46)30-27(49)28(50)34(52-30)45-18-37-24-31(36-16-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20)39-35(40-33(24)45)44-15-14-21(17-44)38-23-25(47)26(48)29(23)51-2/h4-13,18,21-22,27-28,30,34,38,49-50H,3,14-17H2,1-2H3,(H,36,39,40)/t21-,27+,28-,30+,34-/m1/s1.

What are the key properties of 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione?

3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 707.75 g/mol, XLogP of 1.36, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 86623496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).