1,2,2,3,4,9-hexadeuteriopurin-6-amine

C5H9N5 — CID 175854136

IUPAC1,2,2,3,4,9-hexadeuteriopurin-6-amine
SMILES[2H]N1C(N)=C2N=CN([2H])C2([2H])N([2H])C1([2H])[2H]
InChIInChI=1S/C5H9N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1,5,8,10H,2,6H2,(H,7,9)/i2D2,5D/hD3
InChIKeyBXSXSCFZOGSIQZ-KFXACZONSA-N
MW145.20 g/mol
LogP-1.78
Rot. Bonds

About 1,2,2,3,4,9-hexadeuteriopurin-6-amine

1,2,2,3,4,9-hexadeuteriopurin-6-amine (PubChem CID 175854136) has the molecular formula C5H9N5 and a molecular weight of 145.20 g/mol. Its IUPAC name is 1,2,2,3,4,9-hexadeuteriopurin-6-amine.

Molecular Properties

Compound Name1,2,2,3,4,9-hexadeuteriopurin-6-amine
PubChem CID175854136
Molecular FormulaC5H9N5
Molecular Weight145.20 g/mol
Exact Mass145.12
IUPAC Name1,2,2,3,4,9-hexadeuteriopurin-6-amine
SMILES[2H]N1C(N)=C2N=CN([2H])C2([2H])N([2H])C1([2H])[2H]
InChIInChI=1S/C5H9N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1,5,8,10H,2,6H2,(H,7,9)/i2D2,5D/hD3
InChIKeyBXSXSCFZOGSIQZ-KFXACZONSA-N
XLogP-1.78
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,4,9-hexadeuteriopurin-6-amine?
The IUPAC name of 1,2,2,3,4,9-hexadeuteriopurin-6-amine (CID 175854136) is 1,2,2,3,4,9-hexadeuteriopurin-6-amine.
What is the SMILES notation for 1,2,2,3,4,9-hexadeuteriopurin-6-amine?
The canonical SMILES for 1,2,2,3,4,9-hexadeuteriopurin-6-amine is [2H]N1C(N)=C2N=CN([2H])C2([2H])N([2H])C1([2H])[2H].
What is the InChIKey of 1,2,2,3,4,9-hexadeuteriopurin-6-amine?
The InChIKey is BXSXSCFZOGSIQZ-KFXACZONSA-N. The full InChI is InChI=1S/C5H9N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1,5,8,10H,2,6H2,(H,7,9)/i2D2,5D/hD3.
What are the key properties of 1,2,2,3,4,9-hexadeuteriopurin-6-amine?
1,2,2,3,4,9-hexadeuteriopurin-6-amine has a molecular weight of 145.20 g/mol, XLogP of -1.78, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,4,9-hexadeuteriopurin-6-amine is sourced from PubChem (CID 175854136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).