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

C24H26N10O5 — CID 161434218

IUPACethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-ol
SMILESC.CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)o1.Oc1ccc(CNc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C13H13N5O3.C10H9N5O2.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;16-7-2-1-6(17-7)3-11-9-8-10(13-4-12-8)15-5-14-9;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,4-5,16H,3H2,(H2,11,12,13,14,15);1H4
InChIKeyVYKSEWLYWHDAMN-UHFFFAOYSA-N
MW534.54 g/mol
LogP3.63
Rot. Bonds8

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

ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-ol (PubChem CID 161434218) has the molecular formula C24H26N10O5 and a molecular weight of 534.54 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-ol.

Molecular Properties

Compound Nameethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-ol
PubChem CID161434218
Molecular FormulaC24H26N10O5
Molecular Weight534.54 g/mol
Exact Mass534.21
IUPAC Nameethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-ol
SMILESC.CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)o1.Oc1ccc(CNc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C13H13N5O3.C10H9N5O2.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;16-7-2-1-6(17-7)3-11-9-8-10(13-4-12-8)15-5-14-9;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,4-5,16H,3H2,(H2,11,12,13,14,15);1H4
InChIKeyVYKSEWLYWHDAMN-UHFFFAOYSA-N
XLogP3.63
TPSA205.79 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 53.63
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-ol with MolForge

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Launch Full Analysis

Related Compounds

[5-[[[9-(Oxolan-2-yl)purin-6-yl]amino]methyl]furan-2-yl]methanol
CID 126651161
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
6-[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)-7H-purine
CID 139011328
5-{[6-(2,2,2-trifluoroacetamido)-9H-purin-9-yl]methyl}furan-2-carboxylic acid
CID 165938013
N2-MP-dG
CID 155883056
N6-(2-formylfuran-5-yl)methyl-adenine
CID 169449400
CID 19706488
CID 19706488
N-(furan-2-ylmethyl)-7H-purin-6-amine;7H-purin-6-amine;sulfuric acid
CID 20406982
5-[(2-amino-7H-purin-6-yl)oxymethyl]furan-2-carboxylic acid
CID 54295938
[5-[[2-[[4-[2-(3H-imidazo[4,5-c]pyridin-2-ylamino)ethyl]piperazin-1-yl]methyl]imidazo[4,5-b]pyridin-3-yl]methyl]furan-2-yl]methanol
CID 54573553

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-ol?
The IUPAC name of ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-ol (CID 161434218) is ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-ol.
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-ol?
The canonical SMILES for ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-ol is C.CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)o1.Oc1ccc(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-ol?
The InChIKey is VYKSEWLYWHDAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3.C10H9N5O2.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;16-7-2-1-6(17-7)3-11-9-8-10(13-4-12-8)15-5-14-9;/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,17,18);1-2,4-5,16H,3H2,(H2,11,12,13,14,15);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-ol?
ethyl 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylate;methane;5-[(7H-purin-6-ylamino)methyl]furan-2-ol has a molecular weight of 534.54 g/mol, XLogP of 3.63, 8 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-ol is sourced from PubChem (CID 161434218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).