(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid

C22H28N10O6 — CID 70026027

About (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid

(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid (PubChem CID 70026027) has the molecular formula C22H28N10O6 and a molecular weight of 528.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid
• PubChem CID: 70026027
• Molecular Formula: C22H28N10O6
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.22
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1.O=CO
• InChI: InChI=1S/C21H26N10O4.CH2O2/c1-3-31-28-18(27-29-31)16-14(32)15(33)20(35-16)30-10-24-13-17(22)25-21(26-19(13)30)23-9-8-11-4-6-12(34-2)7-5-11;2-1-3/h4-7,10,14-16,20,32-33H,3,8-9H2,1-2H3,(H3,22,23,25,26);1H,(H,2,3)/t14-,15+,16-,20+;/m0./s1
• InChIKey: CLZGFZLXUJCDAL-GDGFGLPISA-N
• XLogP: -0.23
• TPSA: 221.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid (CID 70026027) is (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NCCc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1.O=CO.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid?

The InChIKey is CLZGFZLXUJCDAL-GDGFGLPISA-N. The full InChI is InChI=1S/C21H26N10O4.CH2O2/c1-3-31-28-18(27-29-31)16-14(32)15(33)20(35-16)30-10-24-13-17(22)25-21(26-19(13)30)23-9-8-11-4-6-12(34-2)7-5-11;2-1-3/h4-7,10,14-16,20,32-33H,3,8-9H2,1-2H3,(H3,22,23,25,26);1H,(H,2,3)/t14-,15+,16-,20+;/m0./s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid?

(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid has a molecular weight of 528.53 g/mol, XLogP of -0.23, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid is sourced from PubChem (CID 70026027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).