[(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol

C9H16N6O2 — CID 137495444

IUPAC[(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol
SMILES[H]/N=C1\N(O)C(CO)[C@@H]2N=C(N)NC23CCCN13
InChIInChI=1S/C9H16N6O2/c10-7-12-6-5(4-16)15(17)8(11)14-3-1-2-9(6,14)13-7/h5-6,11,16-17H,1-4H2,(H3,10,12,13)/b11-8-/t5?,6-,9?/m0/s1
InChIKeyAJUQOHHVKRGJCI-DZHPQDEGSA-N
MW240.27 g/mol
LogP-1.93
Rot. Bonds1

About [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol

[(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol (PubChem CID 137495444) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol
PubChem CID137495444
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC Name[(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol
SMILES[H]/N=C1\N(O)C(CO)[C@@H]2N=C(N)NC23CCCN13
InChIInChI=1S/C9H16N6O2/c10-7-12-6-5(4-16)15(17)8(11)14-3-1-2-9(6,14)13-7/h5-6,11,16-17H,1-4H2,(H3,10,12,13)/b11-8-/t5?,6-,9?/m0/s1
InChIKeyAJUQOHHVKRGJCI-DZHPQDEGSA-N
XLogP-1.93
TPSA121.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol?
The IUPAC name of [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol (CID 137495444) is [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol.
What is the SMILES notation for [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol?
The canonical SMILES for [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol is [H]/N=C1\N(O)C(CO)[C@@H]2N=C(N)NC23CCCN13.
What is the InChIKey of [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol?
The InChIKey is AJUQOHHVKRGJCI-DZHPQDEGSA-N. The full InChI is InChI=1S/C9H16N6O2/c10-7-12-6-5(4-16)15(17)8(11)14-3-1-2-9(6,14)13-7/h5-6,11,16-17H,1-4H2,(H3,10,12,13)/b11-8-/t5?,6-,9?/m0/s1.
What are the key properties of [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol?
[(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol has a molecular weight of 240.27 g/mol, XLogP of -1.93, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol is sourced from PubChem (CID 137495444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).