acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol

C25H38N12O5 — CID 70027668

About acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol

acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 70027668) has the molecular formula C25H38N12O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 70027668
• Molecular Formula: C25H38N12O5
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.31
• IUPAC Name: acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: CC(=O)O.CCC(CC)Nc1nc(NCCc2cn(C)cn2)nc2c1ncn2[C@@H]1O[C@H](c2nnn(CC)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H34N12O3.C2H4O2/c1-5-13(6-2)27-19-15-21(29-23(28-19)24-9-8-14-10-33(4)11-25-14)34(12-26-15)22-17(37)16(36)18(38-22)20-30-32-35(7-3)31-20;1-2(3)4/h10-13,16-18,22,36-37H,5-9H2,1-4H3,(H2,24,27,28,29);1H3,(H,3,4)/t16-,17+,18-,22+;/m0./s1
• InChIKey: KGHRFXGLLBGIRG-MJWSIIAUSA-N
• XLogP: 0.90
• TPSA: 216.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 70027668) is acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol is CC(=O)O.CCC(CC)Nc1nc(NCCc2cn(C)cn2)nc2c1ncn2[C@@H]1O[C@H](c2nnn(CC)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

The InChIKey is KGHRFXGLLBGIRG-MJWSIIAUSA-N. The full InChI is InChI=1S/C23H34N12O3.C2H4O2/c1-5-13(6-2)27-19-15-21(29-23(28-19)24-9-8-14-10-33(4)11-25-14)34(12-26-15)22-17(37)16(36)18(38-22)20-30-32-35(7-3)31-20;1-2(3)4/h10-13,16-18,22,36-37H,5-9H2,1-4H3,(H2,24,27,28,29);1H3,(H,3,4)/t16-,17+,18-,22+;/m0./s1.

What are the key properties of acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?

acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 586.66 g/mol, XLogP of 0.90, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 70027668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).