(2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C27H38N10O4 — CID 70117216

About (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 70117216) has the molecular formula C27H38N10O4 and a molecular weight of 566.67 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 70117216
• Molecular Formula: C27H38N10O4
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.31
• IUPAC Name: (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCCC(C)(C)C)nc(NC(CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C27H38N10O4/c1-5-37-34-23(33-35-37)21-19(39)20(40)25(41-21)36-15-29-18-22(28-12-11-27(2,3)4)31-26(32-24(18)36)30-17(14-38)13-16-9-7-6-8-10-16/h6-10,15,17,19-21,25,38-40H,5,11-14H2,1-4H3,(H2,28,30,31,32)/t17?,19-,20+,21-,25+/m0/s1
• InChIKey: QNCMSZROERSCMX-NROJUTCQSA-N
• XLogP: 1.69
• TPSA: 181.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 70117216) is (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCCC(C)(C)C)nc(NC(CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is QNCMSZROERSCMX-NROJUTCQSA-N. The full InChI is InChI=1S/C27H38N10O4/c1-5-37-34-23(33-35-37)21-19(39)20(40)25(41-21)36-15-29-18-22(28-12-11-27(2,3)4)31-26(32-24(18)36)30-17(14-38)13-16-9-7-6-8-10-16/h6-10,15,17,19-21,25,38-40H,5,11-14H2,1-4H3,(H2,28,30,31,32)/t17?,19-,20+,21-,25+/m0/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 566.67 g/mol, XLogP of 1.69, 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-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70117216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).