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

C9H16N6O — CID 176529985

IUPAC[(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol
SMILES[H]/N=C1\NC(CO)[C@@H]2N=C(N)NC23CCCN13
InChIInChI=1S/C9H16N6O/c10-7-13-6-5(4-16)12-8(11)15-3-1-2-9(6,15)14-7/h5-6,16H,1-4H2,(H2,11,12)(H3,10,13,14)/t5?,6-,9?/m0/s1
InChIKeyJFYZIJPKLXIKLJ-KJXBMWQCSA-N
MW224.27 g/mol
LogP-2.04
Rot. Bonds1

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

[(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol (PubChem CID 176529985) has the molecular formula C9H16N6O and a molecular weight of 224.27 g/mol. Its IUPAC name is [(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol
PubChem CID176529985
Molecular FormulaC9H16N6O
Molecular Weight224.27 g/mol
Exact Mass224.14
IUPAC Name[(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol
SMILES[H]/N=C1\NC(CO)[C@@H]2N=C(N)NC23CCCN13
InChIInChI=1S/C9H16N6O/c10-7-13-6-5(4-16)12-8(11)15-3-1-2-9(6,15)14-7/h5-6,16H,1-4H2,(H2,11,12)(H3,10,13,14)/t5?,6-,9?/m0/s1
InChIKeyJFYZIJPKLXIKLJ-KJXBMWQCSA-N
XLogP-2.04
TPSA109.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol
CID 137495444
2-amino-5-hydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
CID 73001424
2,6-diamino-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol
CID 74934497
(3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol
CID 136801529
[(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol
CID 158813356
(1R,5S)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one;formic acid
CID 46176623
[(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate
CID 132583453
(3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol
CID 140770045
(5S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidine-4,5-diol
CID 10329575
(3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol
CID 136846911
(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
CID 126501422
5-chloro-6-imino-1,4-dihydro-1,3,5-triazin-2-amine
CID 176520985

Frequently Asked Questions

What is the IUPAC name of [(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol?
The IUPAC name of [(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol (CID 176529985) is [(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol.
What is the SMILES notation for [(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol?
The canonical SMILES for [(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol is [H]/N=C1\NC(CO)[C@@H]2N=C(N)NC23CCCN13.
What is the InChIKey of [(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol?
The InChIKey is JFYZIJPKLXIKLJ-KJXBMWQCSA-N. The full InChI is InChI=1S/C9H16N6O/c10-7-13-6-5(4-16)12-8(11)15-3-1-2-9(6,15)14-7/h5-6,16H,1-4H2,(H2,11,12)(H3,10,13,14)/t5?,6-,9?/m0/s1.
What are the key properties of [(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol?
[(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol has a molecular weight of 224.27 g/mol, XLogP of -2.04, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-2-amino-6-imino-3a,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methanol is sourced from PubChem (CID 176529985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).