5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol

C10H12N4O4 — CID 123711326

IUPAC5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol
SMILESOCc1cc2n(n1)C(O)c1cc(CO)nn1C2O
InChIInChI=1S/C10H12N4O4/c15-3-5-1-7-9(17)14-8(2-6(4-16)12-14)10(18)13(7)11-5/h1-2,9-10,15-18H,3-4H2
InChIKeyBZLSCTAAICFSEA-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.54
Rot. Bonds2

About 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol

5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol (PubChem CID 123711326) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol.

Molecular Properties

Compound Name5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol
PubChem CID123711326
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol
SMILESOCc1cc2n(n1)C(O)c1cc(CO)nn1C2O
InChIInChI=1S/C10H12N4O4/c15-3-5-1-7-9(17)14-8(2-6(4-16)12-14)10(18)13(7)11-5/h1-2,9-10,15-18H,3-4H2
InChIKeyBZLSCTAAICFSEA-UHFFFAOYSA-N
XLogP-1.54
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol?
The IUPAC name of 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol (CID 123711326) is 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol.
What is the SMILES notation for 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol?
The canonical SMILES for 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol is OCc1cc2n(n1)C(O)c1cc(CO)nn1C2O.
What is the InChIKey of 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol?
The InChIKey is BZLSCTAAICFSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c15-3-5-1-7-9(17)14-8(2-6(4-16)12-14)10(18)13(7)11-5/h1-2,9-10,15-18H,3-4H2.
What are the key properties of 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol?
5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol has a molecular weight of 252.23 g/mol, XLogP of -1.54, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(hydroxymethyl)-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-diol is sourced from PubChem (CID 123711326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).