[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate

C19H22N6O5 — CID 71661119

IUPAC[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate
SMILESNc1ncn([C@H]2C[C@H](O)[C@@H](COC(=O)[C@@H](N)Cc3cc4ccccc4[nH]3)O2)c(=O)n1
InChIInChI=1S/C19H22N6O5/c20-12(6-11-5-10-3-1-2-4-13(10)23-11)17(27)29-8-15-14(26)7-16(30-15)25-9-22-18(21)24-19(25)28/h1-5,9,12,14-16,23,26H,6-8,20H2,(H2,21,24,28)/t12-,14-,15+,16+/m0/s1
InChIKeyMECPELBJFIYYNH-ARLBYUKCSA-N
MW414.42 g/mol
LogP-0.54
Rot. Bonds6

About [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate

[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate (PubChem CID 71661119) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate
PubChem CID71661119
Molecular FormulaC19H22N6O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate
SMILESNc1ncn([C@H]2C[C@H](O)[C@@H](COC(=O)[C@@H](N)Cc3cc4ccccc4[nH]3)O2)c(=O)n1
InChIInChI=1S/C19H22N6O5/c20-12(6-11-5-10-3-1-2-4-13(10)23-11)17(27)29-8-15-14(26)7-16(30-15)25-9-22-18(21)24-19(25)28/h1-5,9,12,14-16,23,26H,6-8,20H2,(H2,21,24,28)/t12-,14-,15+,16+/m0/s1
InChIKeyMECPELBJFIYYNH-ARLBYUKCSA-N
XLogP-0.54
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate (CID 71661119) is [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate is Nc1ncn([C@H]2C[C@H](O)[C@@H](COC(=O)[C@@H](N)Cc3cc4ccccc4[nH]3)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate?
The InChIKey is MECPELBJFIYYNH-ARLBYUKCSA-N. The full InChI is InChI=1S/C19H22N6O5/c20-12(6-11-5-10-3-1-2-4-13(10)23-11)17(27)29-8-15-14(26)7-16(30-15)25-9-22-18(21)24-19(25)28/h1-5,9,12,14-16,23,26H,6-8,20H2,(H2,21,24,28)/t12-,14-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate?
[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate has a molecular weight of 414.42 g/mol, XLogP of -0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-2-yl)propanoate is sourced from PubChem (CID 71661119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).