(E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol

C11H15N5O — CID 14411448

IUPAC(E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol
SMILESC/C(=C\[C@@H](C)Nc1ncnc2nc[nH]c12)CO
InChIInChI=1S/C11H15N5O/c1-7(4-17)3-8(2)16-11-9-10(13-5-12-9)14-6-15-11/h3,5-6,8,17H,4H2,1-2H3,(H2,12,13,14,15,16)/b7-3+/t8-/m1/s1
InChIKeyVSWAGMJYHDOWMI-HOOMWESVSA-N
MW233.27 g/mol
LogP1.09
Rot. Bonds4

About (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol

(E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol (PubChem CID 14411448) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol.

Molecular Properties

Compound Name(E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol
PubChem CID14411448
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name(E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol
SMILESC/C(=C\[C@@H](C)Nc1ncnc2nc[nH]c12)CO
InChIInChI=1S/C11H15N5O/c1-7(4-17)3-8(2)16-11-9-10(13-5-12-9)14-6-15-11/h3,5-6,8,17H,4H2,1-2H3,(H2,12,13,14,15,16)/b7-3+/t8-/m1/s1
InChIKeyVSWAGMJYHDOWMI-HOOMWESVSA-N
XLogP1.09
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol?
The IUPAC name of (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol (CID 14411448) is (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol.
What is the SMILES notation for (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol?
The canonical SMILES for (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol is C/C(=C\[C@@H](C)Nc1ncnc2nc[nH]c12)CO.
What is the InChIKey of (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol?
The InChIKey is VSWAGMJYHDOWMI-HOOMWESVSA-N. The full InChI is InChI=1S/C11H15N5O/c1-7(4-17)3-8(2)16-11-9-10(13-5-12-9)14-6-15-11/h3,5-6,8,17H,4H2,1-2H3,(H2,12,13,14,15,16)/b7-3+/t8-/m1/s1.
What are the key properties of (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol?
(E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol has a molecular weight of 233.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-2-methyl-4-(7H-purin-6-ylamino)pent-2-en-1-ol is sourced from PubChem (CID 14411448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).