[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C21H23N7O5 — CID 22787948

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23N7O5/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)32-7-14-16(29)17(30)20(33-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1
InChIKeyXLPJXHCJOUBUMF-SQIXAUHQSA-N
MW453.46 g/mol
LogP-0.38
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 22787948) has the molecular formula C21H23N7O5 and a molecular weight of 453.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID22787948
Molecular FormulaC21H23N7O5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23N7O5/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)32-7-14-16(29)17(30)20(33-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1
InChIKeyXLPJXHCJOUBUMF-SQIXAUHQSA-N
XLogP-0.38
TPSA187.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 22787948) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is XLPJXHCJOUBUMF-SQIXAUHQSA-N. The full InChI is InChI=1S/C21H23N7O5/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)32-7-14-16(29)17(30)20(33-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 453.46 g/mol, XLogP of -0.38, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 22787948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).