1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine

C7H13N5 — CID 170991274

IUPAC1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine
SMILES[2H]N1C(N)=C2N=CN([2H])C2([2H])N(CC)C1([2H])[2H]
InChIInChI=1S/C7H13N5/c1-2-12-4-11-6(8)5-7(12)10-3-9-5/h3,7,11H,2,4,8H2,1H3,(H,9,10)/i4D2,7D/hD2
InChIKeyJTFOCHAIDBEXOA-OSDOEGIOSA-N
MW172.25 g/mol
LogP-1.05
Rot. Bonds1

About 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine

1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine (PubChem CID 170991274) has the molecular formula C7H13N5 and a molecular weight of 172.25 g/mol. Its IUPAC name is 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine.

Molecular Properties

Compound Name1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine
PubChem CID170991274
Molecular FormulaC7H13N5
Molecular Weight172.25 g/mol
Exact Mass172.15
IUPAC Name1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine
SMILES[2H]N1C(N)=C2N=CN([2H])C2([2H])N(CC)C1([2H])[2H]
InChIInChI=1S/C7H13N5/c1-2-12-4-11-6(8)5-7(12)10-3-9-5/h3,7,11H,2,4,8H2,1H3,(H,9,10)/i4D2,7D/hD2
InChIKeyJTFOCHAIDBEXOA-OSDOEGIOSA-N
XLogP-1.05
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine?
The IUPAC name of 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine (CID 170991274) is 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine.
What is the SMILES notation for 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine?
The canonical SMILES for 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine is [2H]N1C(N)=C2N=CN([2H])C2([2H])N(CC)C1([2H])[2H].
What is the InChIKey of 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine?
The InChIKey is JTFOCHAIDBEXOA-OSDOEGIOSA-N. The full InChI is InChI=1S/C7H13N5/c1-2-12-4-11-6(8)5-7(12)10-3-9-5/h3,7,11H,2,4,8H2,1H3,(H,9,10)/i4D2,7D/hD2.
What are the key properties of 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine?
1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine has a molecular weight of 172.25 g/mol, XLogP of -1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,9-pentadeuterio-3-ethylpurin-6-amine is sourced from PubChem (CID 170991274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).