(2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C28H33N11O3 — CID 69306608

About (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 69306608) has the molecular formula C28H33N11O3 and a molecular weight of 571.65 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 69306608
• Molecular Formula: C28H33N11O3
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.28
• IUPAC Name: (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C28H33N11O3/c1-2-39-36-25(35-37-39)23-21(40)22(41)27(42-23)38-16-32-20-24(33-28(30-14-13-29)34-26(20)38)31-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21-23,27,40-41H,2,13-15,29H2,1H3,(H2,30,31,33,34)/t21-,22+,23-,27+/m0/s1
• InChIKey: WPWTYZPOCZJHTN-NBCVKUGOSA-N
• XLogP: 1.44
• TPSA: 186.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 69306608) is (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is WPWTYZPOCZJHTN-NBCVKUGOSA-N. The full InChI is InChI=1S/C28H33N11O3/c1-2-39-36-25(35-37-39)23-21(40)22(41)27(42-23)38-16-32-20-24(33-28(30-14-13-29)34-26(20)38)31-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21-23,27,40-41H,2,13-15,29H2,1H3,(H2,30,31,33,34)/t21-,22+,23-,27+/m0/s1.

What are the key properties of (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 571.65 g/mol, XLogP of 1.44, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 69306608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).