(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate

C11H17N7O2 — CID 174798774

IUPAC(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)On1cnc2c(N)ncnc21
InChIInChI=1S/C11H17N7O2/c12-4-2-1-3-7(13)11(19)20-18-6-17-8-9(14)15-5-16-10(8)18/h5-7H,1-4,12-13H2,(H2,14,15,16)/t7-/m0/s1
InChIKeyUJWUVXAPQUTXLA-ZETCQYMHSA-N
MW279.30 g/mol
LogP-1.18
Rot. Bonds6

About (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate

(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate (PubChem CID 174798774) has the molecular formula C11H17N7O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate
PubChem CID174798774
Molecular FormulaC11H17N7O2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)On1cnc2c(N)ncnc21
InChIInChI=1S/C11H17N7O2/c12-4-2-1-3-7(13)11(19)20-18-6-17-8-9(14)15-5-16-10(8)18/h5-7H,1-4,12-13H2,(H2,14,15,16)/t7-/m0/s1
InChIKeyUJWUVXAPQUTXLA-ZETCQYMHSA-N
XLogP-1.18
TPSA147.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6-aminopurin-9-yl) acetate
CID 57119110
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 133065213
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S)-2,6-diaminohexanoic acid
CID 118420867
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,6-diaminohexanoic acid
CID 67565211
(6-aminopurin-9-yl) formate
CID 57250144
1-(6-aminopurin-9-yl)hexane-1,6-diol
CID 67892821
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]hexan-1-one
CID 110154151
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182
2,6-diaminohexanoic acid;7H-purin-6-amine
CID 174798775
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806

Frequently Asked Questions

What is the IUPAC name of (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate?
The IUPAC name of (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate (CID 174798774) is (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate?
The canonical SMILES for (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)On1cnc2c(N)ncnc21.
What is the InChIKey of (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate?
The InChIKey is UJWUVXAPQUTXLA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N7O2/c12-4-2-1-3-7(13)11(19)20-18-6-17-8-9(14)15-5-16-10(8)18/h5-7H,1-4,12-13H2,(H2,14,15,16)/t7-/m0/s1.
What are the key properties of (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate?
(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate has a molecular weight of 279.30 g/mol, XLogP of -1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 174798774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).