(E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol

C12H17N5O — CID 10634231

IUPAC(E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol
SMILESCC(C)/C(=C\CNc1ncnc2nc[nH]c12)CO
InChIInChI=1S/C12H17N5O/c1-8(2)9(5-18)3-4-13-11-10-12(15-6-14-10)17-7-16-11/h3,6-8,18H,4-5H2,1-2H3,(H2,13,14,15,16,17)/b9-3-
InChIKeyJSMRIBLELVDLBJ-OQFOIZHKSA-N
MW247.30 g/mol
LogP1.34
Rot. Bonds5

About (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol

(E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol (PubChem CID 10634231) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol
PubChem CID10634231
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name(E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol
SMILESCC(C)/C(=C\CNc1ncnc2nc[nH]c12)CO
InChIInChI=1S/C12H17N5O/c1-8(2)9(5-18)3-4-13-11-10-12(15-6-14-10)17-7-16-11/h3,6-8,18H,4-5H2,1-2H3,(H2,13,14,15,16,17)/b9-3-
InChIKeyJSMRIBLELVDLBJ-OQFOIZHKSA-N
XLogP1.34
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
CID 15419
(E)-1,1-dideuterio-4-(7H-purin-6-ylamino)-2-(trideuteriomethyl)but-2-en-1-ol
CID 131884164
(7H-purin-6-ylamino)methanol
CID 86209273
3-methyl-1-(7H-purin-6-ylamino)butan-2-ol
CID 5042339
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479
2-methyl-N-(7H-purin-6-yl)butane-1,4-diamine
CID 66109410
N-(2,2-difluoroethyl)-7H-purin-6-amine
CID 79098846
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
N-[(4-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 61397737
[1-[(7H-purin-6-ylamino)methyl]cyclopentyl]methanol
CID 113294054
N-(7H-purin-6-yl)hydroxylamine
CID 21876
N-butyl-7H-purin-6-amine;ethane
CID 154667457

Frequently Asked Questions

What is the IUPAC name of (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol?
The IUPAC name of (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol (CID 10634231) is (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol.
What is the SMILES notation for (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol?
The canonical SMILES for (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol is CC(C)/C(=C\CNc1ncnc2nc[nH]c12)CO.
What is the InChIKey of (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol?
The InChIKey is JSMRIBLELVDLBJ-OQFOIZHKSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8(2)9(5-18)3-4-13-11-10-12(15-6-14-10)17-7-16-11/h3,6-8,18H,4-5H2,1-2H3,(H2,13,14,15,16,17)/b9-3-.
What are the key properties of (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol?
(E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol has a molecular weight of 247.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol is sourced from PubChem (CID 10634231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).