(1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol

C33H41N11O2 — CID 66736654

About (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol (PubChem CID 66736654) has the molecular formula C33H41N11O2 and a molecular weight of 623.77 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
• PubChem CID: 66736654
• Molecular Formula: C33H41N11O2
• Molecular Weight: 623.77 g/mol
• Exact Mass: 623.34
• IUPAC Name: (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
• SMILES: CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C33H41N11O2/c1-4-27-38-40-44(39-27)26-17-25(29(45)30(26)46)43-20-35-28-31(36-33(37-32(28)43)42-16-15-23(19-42)41(2)3)34-18-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23-26,29-30,45-46H,4,15-19H2,1-3H3,(H,34,36,37)/t23?,25-,26+,29+,30-/m1/s1
• InChIKey: JYQCKYPUTJELNJ-JNMNEJCRSA-N
• XLogP: 2.67
• TPSA: 146.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.77
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol (CID 66736654) is (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol?

The InChIKey is JYQCKYPUTJELNJ-JNMNEJCRSA-N. The full InChI is InChI=1S/C33H41N11O2/c1-4-27-38-40-44(39-27)26-17-25(29(45)30(26)46)43-20-35-28-31(36-33(37-32(28)43)42-16-15-23(19-42)41(2)3)34-18-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23-26,29-30,45-46H,4,15-19H2,1-3H3,(H,34,36,37)/t23?,25-,26+,29+,30-/m1/s1.

What are the key properties of (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol?

(1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol has a molecular weight of 623.77 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 66736654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).