(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

C18H23N7O5 — CID 172912960

IUPAC(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESO=CO.O=CO.O[C@@H]1C[C@H]2CN(c3ncnc4nc[nH]c34)C[C@H]2C[C@H]1n1ccnc1
InChIInChI=1S/C16H19N7O.2CH2O2/c24-13-4-11-6-23(16-14-15(19-7-18-14)20-8-21-16)5-10(11)3-12(13)22-2-1-17-9-22;2*2-1-3/h1-2,7-13,24H,3-6H2,(H,18,19,20,21);2*1H,(H,2,3)/t10-,11+,12-,13-;;/m1../s1
InChIKeyXQMDKVODZYWUQQ-ADMIFDPLSA-N
MW417.43 g/mol
LogP0.40
Rot. Bonds2

About (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (PubChem CID 172912960) has the molecular formula C18H23N7O5 and a molecular weight of 417.43 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
PubChem CID172912960
Molecular FormulaC18H23N7O5
Molecular Weight417.43 g/mol
Exact Mass417.18
IUPAC Name(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESO=CO.O=CO.O[C@@H]1C[C@H]2CN(c3ncnc4nc[nH]c34)C[C@H]2C[C@H]1n1ccnc1
InChIInChI=1S/C16H19N7O.2CH2O2/c24-13-4-11-6-23(16-14-15(19-7-18-14)20-8-21-16)5-10(11)3-12(13)22-2-1-17-9-22;2*2-1-3/h1-2,7-13,24H,3-6H2,(H,18,19,20,21);2*1H,(H,2,3)/t10-,11+,12-,13-;;/m1../s1
InChIKeyXQMDKVODZYWUQQ-ADMIFDPLSA-N
XLogP0.40
TPSA170.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The IUPAC name of (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (CID 172912960) is (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The canonical SMILES for (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is O=CO.O=CO.O[C@@H]1C[C@H]2CN(c3ncnc4nc[nH]c34)C[C@H]2C[C@H]1n1ccnc1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The InChIKey is XQMDKVODZYWUQQ-ADMIFDPLSA-N. The full InChI is InChI=1S/C16H19N7O.2CH2O2/c24-13-4-11-6-23(16-14-15(19-7-18-14)20-8-21-16)5-10(11)3-12(13)22-2-1-17-9-22;2*2-1-3/h1-2,7-13,24H,3-6H2,(H,18,19,20,21);2*1H,(H,2,3)/t10-,11+,12-,13-;;/m1../s1.
What are the key properties of (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid has a molecular weight of 417.43 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is sourced from PubChem (CID 172912960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).