3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid

C8H7N5O3 — CID 96607593

IUPAC3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid
SMILESNc1[nH]nc2c1-n1cnc(C(=O)O)c1CO2
InChIInChI=1S/C8H7N5O3/c9-6-5-7(12-11-6)16-1-3-4(8(14)15)10-2-13(3)5/h2H,1H2,(H,14,15)(H3,9,11,12)
InChIKeyFPFYJWWZXNJUCC-UHFFFAOYSA-N
MW221.18 g/mol
LogP-0.23
Rot. Bonds1

About 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid

3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid (PubChem CID 96607593) has the molecular formula C8H7N5O3 and a molecular weight of 221.18 g/mol. Its IUPAC name is 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid
PubChem CID96607593
Molecular FormulaC8H7N5O3
Molecular Weight221.18 g/mol
Exact Mass221.05
IUPAC Name3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid
SMILESNc1[nH]nc2c1-n1cnc(C(=O)O)c1CO2
InChIInChI=1S/C8H7N5O3/c9-6-5-7(12-11-6)16-1-3-4(8(14)15)10-2-13(3)5/h2H,1H2,(H,14,15)(H3,9,11,12)
InChIKeyFPFYJWWZXNJUCC-UHFFFAOYSA-N
XLogP-0.23
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid?
The IUPAC name of 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid (CID 96607593) is 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid.
What is the SMILES notation for 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid?
The canonical SMILES for 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid is Nc1[nH]nc2c1-n1cnc(C(=O)O)c1CO2.
What is the InChIKey of 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid?
The InChIKey is FPFYJWWZXNJUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3/c9-6-5-7(12-11-6)16-1-3-4(8(14)15)10-2-13(3)5/h2H,1H2,(H,14,15)(H3,9,11,12).
What are the key properties of 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid?
3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid has a molecular weight of 221.18 g/mol, XLogP of -0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-oxa-1,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraene-10-carboxylic acid is sourced from PubChem (CID 96607593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).