1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine

C10H17N5 — CID 146171356

IUPAC1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine
SMILES[2H]N1C(N)=C2N=C(CCC(=C)C)N([2H])C2([2H])N([2H])C1([2H])[2H]
InChIInChI=1S/C10H17N5/c1-6(2)3-4-7-14-8-9(11)12-5-13-10(8)15-7/h10,12-13H,1,3-5,11H2,2H3,(H,14,15)/i5D2,10D/hD3
InChIKeyFPYRHCGJYCBGSH-IKWCBQMISA-N
MW213.32 g/mol
LogP-0.05
Rot. Bonds3

About 1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine

1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine (PubChem CID 146171356) has the molecular formula C10H17N5 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine.

Molecular Properties

Compound Name1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine
PubChem CID146171356
Molecular FormulaC10H17N5
Molecular Weight213.32 g/mol
Exact Mass213.19
IUPAC Name1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine
SMILES[2H]N1C(N)=C2N=C(CCC(=C)C)N([2H])C2([2H])N([2H])C1([2H])[2H]
InChIInChI=1S/C10H17N5/c1-6(2)3-4-7-14-8-9(11)12-5-13-10(8)15-7/h10,12-13H,1,3-5,11H2,2H3,(H,14,15)/i5D2,10D/hD3
InChIKeyFPYRHCGJYCBGSH-IKWCBQMISA-N
XLogP-0.05
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

d6-2-Isopentenyl adenine
CID 137321273
d6-n6-Isopentenyladenine
CID 156620324

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine?
The IUPAC name of 1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine (CID 146171356) is 1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine.
What is the SMILES notation for 1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine?
The canonical SMILES for 1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine is [2H]N1C(N)=C2N=C(CCC(=C)C)N([2H])C2([2H])N([2H])C1([2H])[2H].
What is the InChIKey of 1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine?
The InChIKey is FPYRHCGJYCBGSH-IKWCBQMISA-N. The full InChI is InChI=1S/C10H17N5/c1-6(2)3-4-7-14-8-9(11)12-5-13-10(8)15-7/h10,12-13H,1,3-5,11H2,2H3,(H,14,15)/i5D2,10D/hD3.
What are the key properties of 1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine?
1,2,2,3,4,9-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine has a molecular weight of 213.32 g/mol, XLogP of -0.05, 3 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-hexadeuterio-8-(3-methylbut-3-enyl)purin-6-amine is sourced from PubChem (CID 146171356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).