2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate

C9H13N5O3 — CID 59718483

IUPAC2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate
SMILESCC(=O)OCCN1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C9H13N5O3/c1-5(15)17-3-2-14-4-11-6-7(14)12-9(10)13-8(6)16/h4,6-7H,2-3H2,1H3,(H3,10,12,13,16)
InChIKeyUYINJJPUFCISEV-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.97
Rot. Bonds3

About 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate

2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate (PubChem CID 59718483) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate.

Molecular Properties

Compound Name2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate
PubChem CID59718483
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate
SMILESCC(=O)OCCN1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C9H13N5O3/c1-5(15)17-3-2-14-4-11-6-7(14)12-9(10)13-8(6)16/h4,6-7H,2-3H2,1H3,(H3,10,12,13,16)
InChIKeyUYINJJPUFCISEV-UHFFFAOYSA-N
XLogP-1.97
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminoacetate
CID 512011
2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate
CID 512012
2-((2-Amino-6-oxo-1,4,5,6-tetrahydro-9H-purin-9-yl)methoxy)ethyl azidoacetate
CID 512015
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 139393581
ethyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 145749853
butyl (2S)-2-[[2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
CID 145749857
2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one
CID 163593281
2-[(2-acetamido-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl acetate
CID 9926726
2-(8-Bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl propanoate
CID 78201572
2-(8-Bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethyl acetate
CID 78201947

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate?
The IUPAC name of 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate (CID 59718483) is 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate.
What is the SMILES notation for 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate?
The canonical SMILES for 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate is CC(=O)OCCN1C=NC2C(=O)NC(N)=NC21.
What is the InChIKey of 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate?
The InChIKey is UYINJJPUFCISEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-5(15)17-3-2-14-4-11-6-7(14)12-9(10)13-8(6)16/h4,6-7H,2-3H2,1H3,(H3,10,12,13,16).
What are the key properties of 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate?
2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate has a molecular weight of 239.23 g/mol, XLogP of -1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate is sourced from PubChem (CID 59718483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).