(2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol

C31H28ClN9O5 — CID 86645703

About (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol (PubChem CID 86645703) has the molecular formula C31H28ClN9O5 and a molecular weight of 642.08 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol
• PubChem CID: 86645703
• Molecular Formula: C31H28ClN9O5
• Molecular Weight: 642.08 g/mol
• Exact Mass: 641.19
• IUPAC Name: (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol
• SMILES: Oc1ccc(C(CNc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](c3nnn(Cc4ccccc4)n3)[C@@H](O)[C@H]2O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C31H28ClN9O5/c32-31-35-27(33-14-22(18-6-10-20(42)11-7-18)19-8-12-21(43)13-9-19)23-29(36-31)40(16-34-23)30-25(45)24(44)26(46-30)28-37-39-41(38-28)15-17-4-2-1-3-5-17/h1-13,16,22,24-26,30,42-45H,14-15H2,(H,33,35,36)/t24-,25+,26-,30+/m0/s1
• InChIKey: WXFYGVVGQJFEDW-YRIIQKNPSA-N
• XLogP: 3.16
• TPSA: 189.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.08
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol (CID 86645703) is (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol is Oc1ccc(C(CNc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](c3nnn(Cc4ccccc4)n3)[C@@H](O)[C@H]2O)c2ccc(O)cc2)cc1.

What is the InChIKey of (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol?

The InChIKey is WXFYGVVGQJFEDW-YRIIQKNPSA-N. The full InChI is InChI=1S/C31H28ClN9O5/c32-31-35-27(33-14-22(18-6-10-20(42)11-7-18)19-8-12-21(43)13-9-19)23-29(36-31)40(16-34-23)30-25(45)24(44)26(46-30)28-37-39-41(38-28)15-17-4-2-1-3-5-17/h1-13,16,22,24-26,30,42-45H,14-15H2,(H,33,35,36)/t24-,25+,26-,30+/m0/s1.

What are the key properties of (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol?

(2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol has a molecular weight of 642.08 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 86645703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).