2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride

C13H23ClN6O5 — CID 135428922

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl.O
InChIInChI=1S/C13H20N6O4.ClH.H2O/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);1H;1H2/t8-;;/m0../s1
InChIKeyKNOVZDRKHSHEQN-JZGIKJSDSA-N
MW378.82 g/mol
LogP-1.20
Rot. Bonds7

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride (PubChem CID 135428922) has the molecular formula C13H23ClN6O5 and a molecular weight of 378.82 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride
PubChem CID135428922
Molecular FormulaC13H23ClN6O5
Molecular Weight378.82 g/mol
Exact Mass378.14
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl.O
InChIInChI=1S/C13H20N6O4.ClH.H2O/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);1H;1H2/t8-;;/m0../s1
InChIKeyKNOVZDRKHSHEQN-JZGIKJSDSA-N
XLogP-1.20
TPSA182.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 5-1.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride (CID 135428922) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride is CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl.O.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride?
The InChIKey is KNOVZDRKHSHEQN-JZGIKJSDSA-N. The full InChI is InChI=1S/C13H20N6O4.ClH.H2O/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);1H;1H2/t8-;;/m0../s1.
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride has a molecular weight of 378.82 g/mol, XLogP of -1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate;hydrate;hydrochloride is sourced from PubChem (CID 135428922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).