(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C29H34N6O5 — CID 11848740

About (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11848740) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 11848740
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: OC[C@H]1CCCN1c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C29H34N6O5/c36-15-20-12-7-13-34(20)29-32-26(30-14-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19)23-27(33-29)35(17-31-23)28-25(39)24(38)22(16-37)40-28/h1-6,8-11,17,20-22,24-25,28,36-39H,7,12-16H2,(H,30,32,33)/t20-,22-,24-,25-,28-/m1/s1
• InChIKey: XUOZZYMBESYDMP-XLKUHWCTSA-N
• XLogP: 1.64
• TPSA: 149.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11848740) is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1CCCN1c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is XUOZZYMBESYDMP-XLKUHWCTSA-N. The full InChI is InChI=1S/C29H34N6O5/c36-15-20-12-7-13-34(20)29-32-26(30-14-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19)23-27(33-29)35(17-31-23)28-25(39)24(38)22(16-37)40-28/h1-6,8-11,17,20-22,24-25,28,36-39H,7,12-16H2,(H,30,32,33)/t20-,22-,24-,25-,28-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 546.63 g/mol, XLogP of 1.64, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11848740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).