[(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol

C10H17N5O2 — CID 158813356

IUPAC[(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol
SMILES[H]/N=C1\N(O)C(CO)[C@@H]2CC(N)=NC23CCCN13
InChIInChI=1S/C10H17N5O2/c11-8-4-6-7(5-16)15(17)9(12)14-3-1-2-10(6,14)13-8/h6-7,12,16-17H,1-5H2,(H2,11,13)/b12-9-/t6-,7?,10?/m0/s1
InChIKeyKDGBPQPBHCNVEU-AFPXLROWSA-N
MW239.28 g/mol
LogP-0.84
Rot. Bonds1

About [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol

[(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol (PubChem CID 158813356) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol.

Molecular Properties

Compound Name[(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol
PubChem CID158813356
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name[(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol
SMILES[H]/N=C1\N(O)C(CO)[C@@H]2CC(N)=NC23CCCN13
InChIInChI=1S/C10H17N5O2/c11-8-4-6-7(5-16)15(17)9(12)14-3-1-2-10(6,14)13-8/h6-7,12,16-17H,1-5H2,(H2,11,13)/b12-9-/t6-,7?,10?/m0/s1
InChIKeyKDGBPQPBHCNVEU-AFPXLROWSA-N
XLogP-0.84
TPSA109.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol?
The IUPAC name of [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol (CID 158813356) is [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol.
What is the SMILES notation for [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol?
The canonical SMILES for [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol is [H]/N=C1\N(O)C(CO)[C@@H]2CC(N)=NC23CCCN13.
What is the InChIKey of [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol?
The InChIKey is KDGBPQPBHCNVEU-AFPXLROWSA-N. The full InChI is InChI=1S/C10H17N5O2/c11-8-4-6-7(5-16)15(17)9(12)14-3-1-2-10(6,14)13-8/h6-7,12,16-17H,1-5H2,(H2,11,13)/b12-9-/t6-,7?,10?/m0/s1.
What are the key properties of [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol?
[(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol has a molecular weight of 239.28 g/mol, XLogP of -0.84, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-amino-7-hydroxy-8-imino-2,7,9-triazatricyclo[7.3.0.01,5]dodec-2-en-6-yl]methanol is sourced from PubChem (CID 158813356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).