[(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium

C13H21N6O4+ — CID 135920970

IUPAC[(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/p+1/t8-/m0/s1
InChIKeyHDOVUKNUBWVHOX-QMMMGPOBSA-O
MW325.35 g/mol
LogP-1.51
Rot. Bonds7

About [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium

[(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium (PubChem CID 135920970) has the molecular formula C13H21N6O4+ and a molecular weight of 325.35 g/mol. Its IUPAC name is [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium
PubChem CID135920970
Molecular FormulaC13H21N6O4+
Molecular Weight325.35 g/mol
Exact Mass325.16
IUPAC Name[(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/p+1/t8-/m0/s1
InChIKeyHDOVUKNUBWVHOX-QMMMGPOBSA-O
XLogP-1.51
TPSA152.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium (CID 135920970) is [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium is CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium?
The InChIKey is HDOVUKNUBWVHOX-QMMMGPOBSA-O. The full InChI is InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/p+1/t8-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium?
[(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium has a molecular weight of 325.35 g/mol, XLogP of -1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 135920970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).