2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide

C13H19N7O3 — CID 166164333

IUPAC2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide
SMILESCNCCN(CC(C)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N7O3/c1-8(21)5-19(4-3-15-2)9(22)6-20-7-16-10-11(20)17-13(14)18-12(10)23/h7,15H,3-6H2,1-2H3,(H3,14,17,18,23)
InChIKeyWBVONLVHYGNXIK-UHFFFAOYSA-N
MW321.34 g/mol
LogP-1.66
Rot. Bonds7

About 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide

2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide (PubChem CID 166164333) has the molecular formula C13H19N7O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide
PubChem CID166164333
Molecular FormulaC13H19N7O3
Molecular Weight321.34 g/mol
Exact Mass321.15
IUPAC Name2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide
SMILESCNCCN(CC(C)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N7O3/c1-8(21)5-19(4-3-15-2)9(22)6-20-7-16-10-11(20)17-13(14)18-12(10)23/h7,15H,3-6H2,1-2H3,(H3,14,17,18,23)
InChIKeyWBVONLVHYGNXIK-UHFFFAOYSA-N
XLogP-1.66
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide;ethane
CID 166164332
N-[2-(methylamino)ethyl]-2-[2-(methylamino)-6-oxo-1H-purin-9-yl]-N-(2-oxopropyl)acetamide
CID 160551084
N-(2-aminoethyl)-N-[2-[2-[(2-amino-2-oxoethyl)-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide
CID 137125275
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
CID 137348200
N-(2-aminoethyl)-2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-oxo-2-[3-[3,6,8-tris[3-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]prop-1-ynyl]pyren-1-yl]prop-2-ynylamino]ethyl]acetamide
CID 177386295
2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136642502
2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 135977659
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
N-(2-aminoethyl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-(2-oxobutyl)amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide
CID 174352182
CID 24901720
CID 24901720
ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid
CID 143450863
2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid
CID 143862992

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide (CID 166164333) is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide is CNCCN(CC(C)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide?
The InChIKey is WBVONLVHYGNXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O3/c1-8(21)5-19(4-3-15-2)9(22)6-20-7-16-10-11(20)17-13(14)18-12(10)23/h7,15H,3-6H2,1-2H3,(H3,14,17,18,23).
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide?
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide has a molecular weight of 321.34 g/mol, XLogP of -1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide is sourced from PubChem (CID 166164333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).