N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol

C20H22N10O2 — CID 66832345

IUPACN-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
SMILESC/C(=C\CNc1ncnc2nc[nH]c12)CO.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C10H9N5O.C10H13N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15);2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b;7-2+
InChIKeyGXEAFMFYONIBMU-IVYAOGHWSA-N
MW434.46 g/mol
LogP2.26
Rot. Bonds7

About N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol

N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol (PubChem CID 66832345) has the molecular formula C20H22N10O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
PubChem CID66832345
Molecular FormulaC20H22N10O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC NameN-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
SMILESC/C(=C\CNc1ncnc2nc[nH]c12)CO.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C10H9N5O.C10H13N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15);2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b;7-2+
InChIKeyGXEAFMFYONIBMU-IVYAOGHWSA-N
XLogP2.26
TPSA166.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol?
The IUPAC name of N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol (CID 66832345) is N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol.
What is the SMILES notation for N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol?
The canonical SMILES for N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol is C/C(=C\CNc1ncnc2nc[nH]c12)CO.c1coc(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol?
The InChIKey is GXEAFMFYONIBMU-IVYAOGHWSA-N. The full InChI is InChI=1S/C10H9N5O.C10H13N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15);2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b;7-2+.
What are the key properties of N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol?
N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol has a molecular weight of 434.46 g/mol, XLogP of 2.26, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-7H-purin-6-amine;(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol is sourced from PubChem (CID 66832345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).