3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione

C8H9N5O3 — CID 135449023

IUPAC3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione
SMILESNc1nc2c(c(=O)[nH]1)N1C(=O)OCC1CN2
InChIInChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)
InChIKeyXAZOBOCYEGBXHD-UHFFFAOYSA-N
MW223.19 g/mol
LogP-0.90
Rot. Bonds

About 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione

3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione (PubChem CID 135449023) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione.

Molecular Properties

Compound Name3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione
PubChem CID135449023
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione
SMILESNc1nc2c(c(=O)[nH]1)N1C(=O)OCC1CN2
InChIInChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)
InChIKeyXAZOBOCYEGBXHD-UHFFFAOYSA-N
XLogP-0.90
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione?
The IUPAC name of 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione (CID 135449023) is 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione.
What is the SMILES notation for 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione?
The canonical SMILES for 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione is Nc1nc2c(c(=O)[nH]1)N1C(=O)OCC1CN2.
What is the InChIKey of 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione?
The InChIKey is XAZOBOCYEGBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14).
What are the key properties of 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione?
3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione has a molecular weight of 223.19 g/mol, XLogP of -0.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione is sourced from PubChem (CID 135449023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).