ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate

C10H14N6O2 — CID 114052448

IUPACethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(N)nc2nc[nH]c12
InChIInChI=1S/C10H14N6O2/c1-3-18-6(17)4-16(2)9-7-8(13-5-12-7)14-10(11)15-9/h5H,3-4H2,1-2H3,(H3,11,12,13,14,15)
InChIKeyWVEGJQVZQCERHH-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.07
Rot. Bonds4

About ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate

ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate (PubChem CID 114052448) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate
PubChem CID114052448
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Nameethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(N)nc2nc[nH]c12
InChIInChI=1S/C10H14N6O2/c1-3-18-6(17)4-16(2)9-7-8(13-5-12-7)14-10(11)15-9/h5H,3-4H2,1-2H3,(H3,11,12,13,14,15)
InChIKeyWVEGJQVZQCERHH-UHFFFAOYSA-N
XLogP-0.07
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-amino-7H-purin-6-yl)-methylamino]-N,N-dimethylacetamide
CID 115669355
2-[(2-amino-7H-purin-6-yl)-methylamino]-N,N-diethylacetamide
CID 115669354
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007638
6-N-methyl-6-N-(2-phenylethyl)-7H-purine-2,6-diamine
CID 44776717
ethyl 2-[propyl(7H-purin-6-yl)amino]acetate
CID 62004761
6-N-methyl-6-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7H-purine-2,6-diamine
CID 134697238
[4-[[(2-amino-7H-purin-6-yl)-methylamino]methyl]oxan-4-yl]methanol
CID 72941332
6-N-[(3-methoxyphenyl)methyl]-6-N-methyl-7H-purine-2,6-diamine
CID 115669342
6-N-[(2-fluorophenyl)methyl]-6-N-methyl-7H-purine-2,6-diamine
CID 104623147
2-[(2-amino-7H-purin-6-yl)amino]-N-ethyl-N-methylacetamide
CID 104925667
6-N-[(5-chlorothiophen-2-yl)methyl]-6-N-methyl-7H-purine-2,6-diamine
CID 115669357
ethyl 6-amino-7H-purine-2-carboxylate
CID 131259142

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate (CID 114052448) is ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate is CCOC(=O)CN(C)c1nc(N)nc2nc[nH]c12.
What is the InChIKey of ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate?
The InChIKey is WVEGJQVZQCERHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c1-3-18-6(17)4-16(2)9-7-8(13-5-12-7)14-10(11)15-9/h5H,3-4H2,1-2H3,(H3,11,12,13,14,15).
What are the key properties of ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate?
ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate has a molecular weight of 250.26 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate is sourced from PubChem (CID 114052448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).