2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid

C15H23N7O5 — CID 14184914

IUPAC2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
SMILESCN(CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)
InChIKeyJISVTSUBJCPLSV-UHFFFAOYSA-N
MW381.39 g/mol
LogP-2.24
Rot. Bonds7

About 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid

2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid (PubChem CID 14184914) has the molecular formula C15H23N7O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
PubChem CID14184914
Molecular FormulaC15H23N7O5
Molecular Weight381.39 g/mol
Exact Mass381.18
IUPAC Name2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
SMILESCN(CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)
InChIKeyJISVTSUBJCPLSV-UHFFFAOYSA-N
XLogP-2.24
TPSA185.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride
CID 137347344
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propanehydrazide;sulfuric acid
CID 66855008
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid
CID 171352566
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl(2-methylpropyl)amino]methyl]oxolane-3,4-diol
CID 71404582
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
CID 174755300
CID 174755300
2-amino-4-[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butanoic acid
CID 71365315
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 171344156
(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid
CID 140519279
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid
CID 71497791

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?
The IUPAC name of 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid (CID 14184914) is 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid is CN(CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?
The InChIKey is JISVTSUBJCPLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19).
What are the key properties of 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid has a molecular weight of 381.39 g/mol, XLogP of -2.24, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid is sourced from PubChem (CID 14184914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).