2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C21H25N7O6 — CID 66625916

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12N2O2.C10H13N5O4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6,9,13H,5,12H2,(H,14,15);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t;4-,6-,7-,10-/m.1/s1
InChIKeyUMLAAJXRIBWXBL-LPEHXXKESA-N
MW471.47 g/mol
LogP-0.86
Rot. Bonds5

About 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66625916) has the molecular formula C21H25N7O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66625916
Molecular FormulaC21H25N7O6
Molecular Weight471.47 g/mol
Exact Mass471.19
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12N2O2.C10H13N5O4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6,9,13H,5,12H2,(H,14,15);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t;4-,6-,7-,10-/m.1/s1
InChIKeyUMLAAJXRIBWXBL-LPEHXXKESA-N
XLogP-0.86
TPSA218.65 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500471.47
LogP ≤ 5-0.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 66625916) is 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is NC(Cc1c[nH]c2ccccc12)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UMLAAJXRIBWXBL-LPEHXXKESA-N. The full InChI is InChI=1S/C11H12N2O2.C10H13N5O4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6,9,13H,5,12H2,(H,14,15);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t;4-,6-,7-,10-/m.1/s1.
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 471.47 g/mol, XLogP of -0.86, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66625916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).