formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol

C27H34N12O6 — CID 70025436

About formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol

formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 70025436) has the molecular formula C27H34N12O6 and a molecular weight of 622.65 g/mol. Its IUPAC name is formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 70025436
• Molecular Formula: C27H34N12O6
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.27
• IUPAC Name: formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: Cn1cnc(CCNc2nc(N(CO)CCc3ccccc3)c3ncn([C@@H]4O[C@H](c5nnn(C)n5)[C@@H](O)[C@H]4O)c3n2)c1.O=CO
• InChI: InChI=1S/C26H32N12O4.CH2O2/c1-35-12-17(28-13-35)8-10-27-26-30-23(37(15-39)11-9-16-6-4-3-5-7-16)18-24(31-26)38(14-29-18)25-20(41)19(40)21(42-25)22-32-34-36(2)33-22;2-1-3/h3-7,12-14,19-21,25,39-41H,8-11,15H2,1-2H3,(H,27,30,31);1H,(H,2,3)/t19-,20+,21-,25+;/m0./s1
• InChIKey: UODOPXQNKRAZJN-PTBFWKJXSA-N
• XLogP: -0.57
• TPSA: 227.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (CID 70025436) is formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is Cn1cnc(CCNc2nc(N(CO)CCc3ccccc3)c3ncn([C@@H]4O[C@H](c5nnn(C)n5)[C@@H](O)[C@H]4O)c3n2)c1.O=CO.

What is the InChIKey of formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is UODOPXQNKRAZJN-PTBFWKJXSA-N. The full InChI is InChI=1S/C26H32N12O4.CH2O2/c1-35-12-17(28-13-35)8-10-27-26-30-23(37(15-39)11-9-16-6-4-3-5-7-16)18-24(31-26)38(14-29-18)25-20(41)19(40)21(42-25)22-32-34-36(2)33-22;2-1-3/h3-7,12-14,19-21,25,39-41H,8-11,15H2,1-2H3,(H,27,30,31);1H,(H,2,3)/t19-,20+,21-,25+;/m0./s1.

What are the key properties of formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 622.65 g/mol, XLogP of -0.57, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(2R,3R,4S,5R)-2-[6-[hydroxymethyl(2-phenylethyl)amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70025436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).