5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one

C10H12N8O2 — CID 82626341

IUPAC5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one
SMILESCc1nc2nc(N)n3c(N)nnc3n2c(=O)c1CCO
InChIInChI=1S/C10H12N8O2/c1-4-5(2-3-19)6(20)17-9(13-4)14-7(11)18-8(12)15-16-10(17)18/h19H,2-3H2,1H3,(H2,12,15)(H2,11,13,14)
InChIKeyIUYVYQFKBIBYHU-UHFFFAOYSA-N
MW276.26 g/mol
LogP-1.86
Rot. Bonds2

About 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one

5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one (PubChem CID 82626341) has the molecular formula C10H12N8O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one.

Molecular Properties

Compound Name5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one
PubChem CID82626341
Molecular FormulaC10H12N8O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one
SMILESCc1nc2nc(N)n3c(N)nnc3n2c(=O)c1CCO
InChIInChI=1S/C10H12N8O2/c1-4-5(2-3-19)6(20)17-9(13-4)14-7(11)18-8(12)15-16-10(17)18/h19H,2-3H2,1H3,(H2,12,15)(H2,11,13,14)
InChIKeyIUYVYQFKBIBYHU-UHFFFAOYSA-N
XLogP-1.86
TPSA149.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one?
The IUPAC name of 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one (CID 82626341) is 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one.
What is the SMILES notation for 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one?
The canonical SMILES for 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one is Cc1nc2nc(N)n3c(N)nnc3n2c(=O)c1CCO.
What is the InChIKey of 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one?
The InChIKey is IUYVYQFKBIBYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N8O2/c1-4-5(2-3-19)6(20)17-9(13-4)14-7(11)18-8(12)15-16-10(17)18/h19H,2-3H2,1H3,(H2,12,15)(H2,11,13,14).
What are the key properties of 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one?
5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one has a molecular weight of 276.26 g/mol, XLogP of -1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diamino-12-(2-hydroxyethyl)-11-methyl-1,3,4,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-2,4,7,9,11-pentaen-13-one is sourced from PubChem (CID 82626341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).