ethyl 4-(7H-purin-6-ylamino)pentanoate

C12H17N5O2 — CID 133407098

IUPACethyl 4-(7H-purin-6-ylamino)pentanoate
SMILESCCOC(=O)CCC(C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H17N5O2/c1-3-19-9(18)5-4-8(2)17-12-10-11(14-6-13-10)15-7-16-12/h6-8H,3-5H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyPTCKPZBUPYRJFK-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.50
Rot. Bonds6

About ethyl 4-(7H-purin-6-ylamino)pentanoate

ethyl 4-(7H-purin-6-ylamino)pentanoate (PubChem CID 133407098) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 4-(7H-purin-6-ylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-(7H-purin-6-ylamino)pentanoate
PubChem CID133407098
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Nameethyl 4-(7H-purin-6-ylamino)pentanoate
SMILESCCOC(=O)CCC(C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H17N5O2/c1-3-19-9(18)5-4-8(2)17-12-10-11(14-6-13-10)15-7-16-12/h6-8H,3-5H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyPTCKPZBUPYRJFK-UHFFFAOYSA-N
XLogP1.50
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7H-purin-6-ylamino)pentanoate?
The IUPAC name of ethyl 4-(7H-purin-6-ylamino)pentanoate (CID 133407098) is ethyl 4-(7H-purin-6-ylamino)pentanoate.
What is the SMILES notation for ethyl 4-(7H-purin-6-ylamino)pentanoate?
The canonical SMILES for ethyl 4-(7H-purin-6-ylamino)pentanoate is CCOC(=O)CCC(C)Nc1ncnc2nc[nH]c12.
What is the InChIKey of ethyl 4-(7H-purin-6-ylamino)pentanoate?
The InChIKey is PTCKPZBUPYRJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-19-9(18)5-4-8(2)17-12-10-11(14-6-13-10)15-7-16-12/h6-8H,3-5H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of ethyl 4-(7H-purin-6-ylamino)pentanoate?
ethyl 4-(7H-purin-6-ylamino)pentanoate has a molecular weight of 263.30 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7H-purin-6-ylamino)pentanoate is sourced from PubChem (CID 133407098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).