4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione

C13H16N6O2 — CID 154663210

IUPAC4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione
SMILESCn1c(=O)c(=O)[nH]c2ncnc(N3C[C@H]4CC[C@@H](C3)N4)c21
InChIInChI=1S/C13H16N6O2/c1-18-9-10(17-12(20)13(18)21)14-6-15-11(9)19-4-7-2-3-8(5-19)16-7/h6-8,16H,2-5H2,1H3,(H,14,15,17,20)/t7-,8+
InChIKeyTYXXFOFANYNTCY-OCAPTIKFSA-N
MW288.31 g/mol
LogP-1.04
Rot. Bonds1

About 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione (PubChem CID 154663210) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione.

Molecular Properties

Compound Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione
PubChem CID154663210
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione
SMILESCn1c(=O)c(=O)[nH]c2ncnc(N3C[C@H]4CC[C@@H](C3)N4)c21
InChIInChI=1S/C13H16N6O2/c1-18-9-10(17-12(20)13(18)21)14-6-15-11(9)19-4-7-2-3-8(5-19)16-7/h6-8,16H,2-5H2,1H3,(H,14,15,17,20)/t7-,8+
InChIKeyTYXXFOFANYNTCY-OCAPTIKFSA-N
XLogP-1.04
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione?
The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione (CID 154663210) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione.
What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione?
The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione is Cn1c(=O)c(=O)[nH]c2ncnc(N3C[C@H]4CC[C@@H](C3)N4)c21.
What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione?
The InChIKey is TYXXFOFANYNTCY-OCAPTIKFSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-18-9-10(17-12(20)13(18)21)14-6-15-11(9)19-4-7-2-3-8(5-19)16-7/h6-8,16H,2-5H2,1H3,(H,14,15,17,20)/t7-,8+.
What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione?
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione has a molecular weight of 288.31 g/mol, XLogP of -1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione is sourced from PubChem (CID 154663210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).