ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol

C25H28N10O5 — CID 162051728

IUPACethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol
SMILESC.CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)o1.OCc1ccc(CNc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C13H13N5O3.C11H11N5O2.CH4/c1-2-20-13(19)9-4-3-8(21-9)5-14-11-10-12(16-6-15-10)18-7-17-11;17-4-8-2-1-7(18-8)3-12-10-9-11(14-5-13-9)16-6-15-10;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,5-6,17H,3-4H2,(H2,12,13,14,15,16);1H4
InChIKeyYYQDWGLMUJDVNT-UHFFFAOYSA-N
MW548.56 g/mol
LogP3.42
Rot. Bonds9

About ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol

ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol (PubChem CID 162051728) has the molecular formula C25H28N10O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol.

Molecular Properties

Compound Nameethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol
PubChem CID162051728
Molecular FormulaC25H28N10O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Nameethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol
SMILESC.CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)o1.OCc1ccc(CNc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C13H13N5O3.C11H11N5O2.CH4/c1-2-20-13(19)9-4-3-8(21-9)5-14-11-10-12(16-6-15-10)18-7-17-11;17-4-8-2-1-7(18-8)3-12-10-9-11(14-5-13-9)16-6-15-10;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,5-6,17H,3-4H2,(H2,12,13,14,15,16);1H4
InChIKeyYYQDWGLMUJDVNT-UHFFFAOYSA-N
XLogP3.42
TPSA205.79 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

kinetin-9-N-glucoside
CID 25203435
kinetin-7-N-glucoside
CID 25202817
[5-[[[9-(Oxolan-2-yl)purin-6-yl]amino]methyl]furan-2-yl]methanol
CID 126651161
[(2S,6R)-4-(furan-2-ylmethyl)-6-[6-(2-methoxyethylamino)purin-9-yl]morpholin-2-yl]methanol
CID 49791195
(2R,3R,4S,5S,6R)-2-[6-(furan-2-ylmethylamino)purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11740302
5-(6-Amino-9-phenethyl-9H-purin-8-yl)-furan-2-carboxylic Acid
CID 42637998
[(2S,6R)-6-[6-(furan-2-ylmethylamino)purin-9-yl]-4-(2-methoxyethyl)morpholin-2-yl]methanol
CID 49792508
[(2S,6R)-4-(furan-2-ylmethyl)-6-[6-(methylamino)purin-9-yl]morpholin-2-yl]methanol
CID 49792800
2-[6-[(5-methylfuran-2-yl)methylamino]-7H-purin-8-yl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-7H-purin-6-amine
CID 123488303
N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine
CID 123896134
N-[(5-methylfuran-2-yl)methyl]-7H-purin-6-amine;5-[(7H-purin-6-ylamino)methyl]furan-2-carbonitrile;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol;N-[[5-(trifluoromethyl)furan-2-yl]methyl]-7H-purin-6-amine
CID 158152435
methyl 5-((4-((1H-benzo[d]imidazol-2-yl)methyl)piperazin-1-yl)methyl)furan-2-carboxylate dioxalate
CID 71780684

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol?
The IUPAC name of ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol (CID 162051728) is ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol.
What is the SMILES notation for ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol?
The canonical SMILES for ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol is C.CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)o1.OCc1ccc(CNc2ncnc3nc[nH]c23)o1.
What is the InChIKey of ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol?
The InChIKey is YYQDWGLMUJDVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3.C11H11N5O2.CH4/c1-2-20-13(19)9-4-3-8(21-9)5-14-11-10-12(16-6-15-10)18-7-17-11;17-4-8-2-1-7(18-8)3-12-10-9-11(14-5-13-9)16-6-15-10;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,5-6,17H,3-4H2,(H2,12,13,14,15,16);1H4.
What are the key properties of ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol?
ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol has a molecular weight of 548.56 g/mol, XLogP of 3.42, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;[5-[(7H-purin-6-ylamino)methyl]furan-2-yl]methanol is sourced from PubChem (CID 162051728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).