2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid

C12H17N7O4 — CID 137348200

IUPAC2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
SMILESC[C@H](N)CN(CC(=O)O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H17N7O4/c1-6(13)2-18(4-8(21)22)7(20)3-19-5-15-9-10(19)16-12(14)17-11(9)23/h5-6H,2-4,13H2,1H3,(H,21,22)(H3,14,16,17,23)/t6-/m0/s1
InChIKeyKMNPWJULLUAIHL-LURJTMIESA-N
MW323.31 g/mol
LogP-2.04
Rot. Bonds6

About 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid

2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid (PubChem CID 137348200) has the molecular formula C12H17N7O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
PubChem CID137348200
Molecular FormulaC12H17N7O4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
SMILESC[C@H](N)CN(CC(=O)O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H17N7O4/c1-6(13)2-18(4-8(21)22)7(20)3-19-5-15-9-10(19)16-12(14)17-11(9)23/h5-6H,2-4,13H2,1H3,(H,21,22)(H3,14,16,17,23)/t6-/m0/s1
InChIKeyKMNPWJULLUAIHL-LURJTMIESA-N
XLogP-2.04
TPSA173.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid with MolForge

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Related Compounds

2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide
CID 166164333
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide;ethane
CID 166164332
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
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-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid
CID 171442582
2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 135977659
2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136642502
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid
CID 143450863
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid (CID 137348200) is 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid is C[C@H](N)CN(CC(=O)O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid?
The InChIKey is KMNPWJULLUAIHL-LURJTMIESA-N. The full InChI is InChI=1S/C12H17N7O4/c1-6(13)2-18(4-8(21)22)7(20)3-19-5-15-9-10(19)16-12(14)17-11(9)23/h5-6H,2-4,13H2,1H3,(H,21,22)(H3,14,16,17,23)/t6-/m0/s1.
What are the key properties of 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid?
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid has a molecular weight of 323.31 g/mol, XLogP of -2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid is sourced from PubChem (CID 137348200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).