(2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C34H43N11O5 — CID 25027849

About (2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 25027849) has the molecular formula C34H43N11O5 and a molecular weight of 685.79 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 25027849
• Molecular Formula: C34H43N11O5
• Molecular Weight: 685.79 g/mol
• Exact Mass: 685.34
• IUPAC Name: (2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C34H43N11O5/c1-6-45-40-31(39-41-45)29-27(46)28(47)33(50-29)44-19-36-26-30(37-34(38-32(26)44)43-16-15-22(18-43)42(2)3)35-17-25(20-7-11-23(48-4)12-8-20)21-9-13-24(49-5)14-10-21/h7-14,19,22,25,27-29,33,46-47H,6,15-18H2,1-5H3,(H,35,37,38)/t22-,27+,28-,29+,33-/m1/s1
• InChIKey: CPUPPHWRELQAEZ-FNCYNBLRSA-N
• XLogP: 2.23
• TPSA: 173.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.79
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 25027849) is (2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1.

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

The InChIKey is CPUPPHWRELQAEZ-FNCYNBLRSA-N. The full InChI is InChI=1S/C34H43N11O5/c1-6-45-40-31(39-41-45)29-27(46)28(47)33(50-29)44-19-36-26-30(37-34(38-32(26)44)43-16-15-22(18-43)42(2)3)35-17-25(20-7-11-23(48-4)12-8-20)21-9-13-24(49-5)14-10-21/h7-14,19,22,25,27-29,33,46-47H,6,15-18H2,1-5H3,(H,35,37,38)/t22-,27+,28-,29+,33-/m1/s1.

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

(2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 685.79 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 25027849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).