[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride

C15H25ClN6O5 — CID 169444002

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
SMILESCl.[2H]C([2H])(O)C([2H])(OCn1cnc2c(=O)[nH]c(N)nc21)C([2H])([2H])OC(=O)[C@@H](NC)C(C)C
InChIInChI=1S/C15H24N6O5.ClH/c1-8(2)10(17-3)14(24)25-5-9(4-22)26-7-21-6-18-11-12(21)19-15(16)20-13(11)23;/h6,8-10,17,22H,4-5,7H2,1-3H3,(H3,16,19,20,23);1H/t9?,10-;/m0./s1/i4D2,5D2,9D;
InChIKeyUOXYIRLWWGUICN-VNAYKANZSA-N
MW409.89 g/mol
LogP-0.75
Rot. Bonds9

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride (PubChem CID 169444002) has the molecular formula C15H25ClN6O5 and a molecular weight of 409.89 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
PubChem CID169444002
Molecular FormulaC15H25ClN6O5
Molecular Weight409.89 g/mol
Exact Mass409.19
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
SMILESCl.[2H]C([2H])(O)C([2H])(OCn1cnc2c(=O)[nH]c(N)nc21)C([2H])([2H])OC(=O)[C@@H](NC)C(C)C
InChIInChI=1S/C15H24N6O5.ClH/c1-8(2)10(17-3)14(24)25-5-9(4-22)26-7-21-6-18-11-12(21)19-15(16)20-13(11)23;/h6,8-10,17,22H,4-5,7H2,1-3H3,(H3,16,19,20,23);1H/t9?,10-;/m0./s1/i4D2,5D2,9D;
InChIKeyUOXYIRLWWGUICN-VNAYKANZSA-N
XLogP-0.75
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-amino-3-methylbutanoate
CID 135465377
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 163202802
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate
CID 135912074
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 169433321
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 135434076
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride (CID 169444002) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride is Cl.[2H]C([2H])(O)C([2H])(OCn1cnc2c(=O)[nH]c(N)nc21)C([2H])([2H])OC(=O)[C@@H](NC)C(C)C.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride?
The InChIKey is UOXYIRLWWGUICN-VNAYKANZSA-N. The full InChI is InChI=1S/C15H24N6O5.ClH/c1-8(2)10(17-3)14(24)25-5-9(4-22)26-7-21-6-18-11-12(21)19-15(16)20-13(11)23;/h6,8-10,17,22H,4-5,7H2,1-3H3,(H3,16,19,20,23);1H/t9?,10-;/m0./s1/i4D2,5D2,9D;.
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride has a molecular weight of 409.89 g/mol, XLogP of -0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-hydroxypropyl] (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride is sourced from PubChem (CID 169444002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).