(E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol

C10H13N5O — CID 67832812

IUPAC(E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol
SMILESC/C(=C\CNc1ncc2[nH]cnc2n1)CO
InChIInChI=1S/C10H13N5O/c1-7(5-16)2-3-11-10-12-4-8-9(15-10)14-6-13-8/h2,4,6,16H,3,5H2,1H3,(H2,11,12,13,14,15)/b7-2+
InChIKeyMFGYMBSHUMIKRS-FARCUNLSSA-N
MW219.25 g/mol
LogP0.70
Rot. Bonds4

About (E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol

(E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol (PubChem CID 67832812) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is (E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol
PubChem CID67832812
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name(E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol
SMILESC/C(=C\CNc1ncc2[nH]cnc2n1)CO
InChIInChI=1S/C10H13N5O/c1-7(5-16)2-3-11-10-12-4-8-9(15-10)14-6-13-8/h2,4,6,16H,3,5H2,1H3,(H2,11,12,13,14,15)/b7-2+
InChIKeyMFGYMBSHUMIKRS-FARCUNLSSA-N
XLogP0.70
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.70
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)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol?
The IUPAC name of (E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol (CID 67832812) is (E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol.
What is the SMILES notation for (E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol?
The canonical SMILES for (E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol is C/C(=C\CNc1ncc2[nH]cnc2n1)CO.
What is the InChIKey of (E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol?
The InChIKey is MFGYMBSHUMIKRS-FARCUNLSSA-N. The full InChI is InChI=1S/C10H13N5O/c1-7(5-16)2-3-11-10-12-4-8-9(15-10)14-6-13-8/h2,4,6,16H,3,5H2,1H3,(H2,11,12,13,14,15)/b7-2+.
What are the key properties of (E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol?
(E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol has a molecular weight of 219.25 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(7H-purin-2-ylamino)but-2-en-1-ol is sourced from PubChem (CID 67832812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).