(E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol

C10H13N5O — CID 131884164

IUPAC(E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol
SMILES[2H]C([2H])([2H])/C(=C\CNc1ncnc2nc[nH]c12)C([2H])([2H])O
InChIInChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/i1D3,4D2
InChIKeyUZKQTCBAMSWPJD-NZHOCFFMSA-N
MW224.28 g/mol
LogP0.70
Rot. Bonds5

About (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol

(E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol (PubChem CID 131884164) has the molecular formula C10H13N5O and a molecular weight of 224.28 g/mol. Its IUPAC name is (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol
PubChem CID131884164
Molecular FormulaC10H13N5O
Molecular Weight224.28 g/mol
Exact Mass224.14
IUPAC Name(E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol
SMILES[2H]C([2H])([2H])/C(=C\CNc1ncnc2nc[nH]c12)C([2H])([2H])O
InChIInChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/i1D3,4D2
InChIKeyUZKQTCBAMSWPJD-NZHOCFFMSA-N
XLogP0.70
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol with MolForge

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Related Compounds

2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
CID 15419
(E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol
CID 10634231
(7H-purin-6-ylamino)methanol
CID 86209273
N-(trideuteriomethyl)-7H-purin-6-amine
CID 169443443
3-methyl-1-(7H-purin-6-ylamino)butan-2-ol
CID 5042339
[1-[(7H-purin-6-ylamino)methyl]cyclopentyl]methanol
CID 113294054
N-(3-methylbut-2-enyl)-7H-purin-6-amine;N-[(Z)-3-methylpent-2-enyl]-7H-purin-6-amine;N-[(E)-3-methylpent-2-enyl]-7H-purin-6-amine;N-(2-phenylethyl)-7H-purin-6-amine;7H-purin-6-amine
CID 159091389
N-(7H-purin-6-yl)hydroxylamine
CID 21876
N-butyl-7H-purin-6-amine;ethane
CID 154667457
N-(2,2-difluoroethyl)-7H-purin-6-amine
CID 79098846
N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol?
The IUPAC name of (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol (CID 131884164) is (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol.
What is the SMILES notation for (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol?
The canonical SMILES for (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol is [2H]C([2H])([2H])/C(=C\CNc1ncnc2nc[nH]c12)C([2H])([2H])O.
What is the InChIKey of (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol?
The InChIKey is UZKQTCBAMSWPJD-NZHOCFFMSA-N. The full InChI is InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/i1D3,4D2.
What are the key properties of (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol?
(E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol has a molecular weight of 224.28 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol is sourced from PubChem (CID 131884164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).