(2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol

C8H8N4O2 — CID 130720356

IUPAC(2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol
SMILESO[C@@H]1c2nccn2[C@@H](O)c2nccn21
InChIInChI=1S/C8H8N4O2/c13-7-5-9-1-3-11(5)8(14)6-10-2-4-12(6)7/h1-4,7-8,13-14H/t7-,8+
InChIKeyMTXCYEDFZVNPRO-OCAPTIKFSA-N
MW192.18 g/mol
LogP-0.53
Rot. Bonds

About (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol

(2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol (PubChem CID 130720356) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol.

Molecular Properties

Compound Name(2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol
PubChem CID130720356
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Name(2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol
SMILESO[C@@H]1c2nccn2[C@@H](O)c2nccn21
InChIInChI=1S/C8H8N4O2/c13-7-5-9-1-3-11(5)8(14)6-10-2-4-12(6)7/h1-4,7-8,13-14H/t7-,8+
InChIKeyMTXCYEDFZVNPRO-OCAPTIKFSA-N
XLogP-0.53
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol?
The IUPAC name of (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol (CID 130720356) is (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol.
What is the SMILES notation for (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol?
The canonical SMILES for (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol is O[C@@H]1c2nccn2[C@@H](O)c2nccn21.
What is the InChIKey of (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol?
The InChIKey is MTXCYEDFZVNPRO-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H8N4O2/c13-7-5-9-1-3-11(5)8(14)6-10-2-4-12(6)7/h1-4,7-8,13-14H/t7-,8+.
What are the key properties of (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol?
(2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol has a molecular weight of 192.18 g/mol, XLogP of -0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol is sourced from PubChem (CID 130720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).