ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate

C10H11N5O2 — CID 13486110

IUPACethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N)c1ncnc2nc[nH]c12
InChIInChI=1S/C10H11N5O2/c1-2-17-10(16)6(3-11)7-8-9(14-4-12-7)15-5-13-8/h3-5H,2,11H2,1H3,(H,12,13,14,15)/b6-3-
InChIKeyRNBUCGVFIAWLOT-UTCJRWHESA-N
MW233.23 g/mol
LogP0.22
Rot. Bonds3

About ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate

ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate (PubChem CID 13486110) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate
PubChem CID13486110
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Nameethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N)c1ncnc2nc[nH]c12
InChIInChI=1S/C10H11N5O2/c1-2-17-10(16)6(3-11)7-8-9(14-4-12-7)15-5-13-8/h3-5H,2,11H2,1H3,(H,12,13,14,15)/b6-3-
InChIKeyRNBUCGVFIAWLOT-UTCJRWHESA-N
XLogP0.22
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(1-ethoxyethenyl)-7H-purine
CID 18670312
diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate
CID 54610925
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
CID 756720
2-(7H-purin-6-yloxy)acetic acid
CID 114335218
ethyl 2-[propyl(7H-purin-6-yl)amino]acetate
CID 62004761
(Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal
CID 137177105
ethyl (E)-3-amino-2-(4-methylpyrimidin-2-yl)prop-2-enoate
CID 156823560
ethyl 4-(7H-purin-6-ylamino)pentanoate
CID 133407098
ethyl 6-amino-7H-purine-2-carboxylate
CID 131259142
7H-purin-6-yl 2-aminoacetate
CID 54229916

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate (CID 13486110) is ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate is CCOC(=O)/C(=C\N)c1ncnc2nc[nH]c12.
What is the InChIKey of ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate?
The InChIKey is RNBUCGVFIAWLOT-UTCJRWHESA-N. The full InChI is InChI=1S/C10H11N5O2/c1-2-17-10(16)6(3-11)7-8-9(14-4-12-7)15-5-13-8/h3-5H,2,11H2,1H3,(H,12,13,14,15)/b6-3-.
What are the key properties of ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate?
ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate has a molecular weight of 233.23 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate is sourced from PubChem (CID 13486110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).