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

C10H17N5 — CID 156620324

IUPAC1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine
SMILES[2H]N1C(NCCC(=C)C)=C2N=CN([2H])C2([2H])N([2H])C1([2H])[2H]
InChIInChI=1S/C10H17N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h5,10-11,14-15H,1,3-4,6H2,2H3,(H,12,13)/i6D2,10D/hD3
InChIKeySUNZFCQOFARNQQ-VZWJXVOZSA-N
MW213.32 g/mol
LogP-0.18
Rot. Bonds4

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

1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine (PubChem CID 156620324) 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-N-(3-methylbut-3-enyl)purin-6-amine.

Molecular Properties

Compound Name1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine
PubChem CID156620324
Molecular FormulaC10H17N5
Molecular Weight213.32 g/mol
Exact Mass213.19
IUPAC Name1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine
SMILES[2H]N1C(NCCC(=C)C)=C2N=CN([2H])C2([2H])N([2H])C1([2H])[2H]
InChIInChI=1S/C10H17N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h5,10-11,14-15H,1,3-4,6H2,2H3,(H,12,13)/i6D2,10D/hD3
InChIKeySUNZFCQOFARNQQ-VZWJXVOZSA-N
XLogP-0.18
TPSA60.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 5-0.18
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-Isopentenyladenine
CID 146171356
N-(2-methylidenebutyl)-4,5-dihydro-1H-imidazol-2-amine
CID 91169175
N-(3-methylbut-2-enyl)-4,7-dihydro-3H-purin-6-amine
CID 176527107
N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine
CID 176527108

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine?
The IUPAC name of 1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine (CID 156620324) is 1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine.
What is the SMILES notation for 1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine?
The canonical SMILES for 1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine is [2H]N1C(NCCC(=C)C)=C2N=CN([2H])C2([2H])N([2H])C1([2H])[2H].
What is the InChIKey of 1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine?
The InChIKey is SUNZFCQOFARNQQ-VZWJXVOZSA-N. The full InChI is InChI=1S/C10H17N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h5,10-11,14-15H,1,3-4,6H2,2H3,(H,12,13)/i6D2,10D/hD3.
What are the key properties of 1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine?
1,2,2,3,4,9-hexadeuterio-N-(3-methylbut-3-enyl)purin-6-amine has a molecular weight of 213.32 g/mol, XLogP of -0.18, 4 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-N-(3-methylbut-3-enyl)purin-6-amine is sourced from PubChem (CID 156620324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).