[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate

C16H24N6O5 — CID 142626757

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
SMILESCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)[C@H](C)N
InChIInChI=1S/C16H24N6O5/c1-3-11(23)26-6-10(7-27-15(25)9(2)17)4-5-22-8-19-12-13(22)20-16(18)21-14(12)24/h8-10H,3-7,17H2,1-2H3,(H3,18,20,21,24)/t9-,10?/m0/s1
InChIKeyHXVAYMLHPWCYGC-RGURZIINSA-N
MW380.41 g/mol
LogP-0.45
Rot. Bonds9

About [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate (PubChem CID 142626757) has the molecular formula C16H24N6O5 and a molecular weight of 380.41 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
PubChem CID142626757
Molecular FormulaC16H24N6O5
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
SMILESCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)[C@H](C)N
InChIInChI=1S/C16H24N6O5/c1-3-11(23)26-6-10(7-27-15(25)9(2)17)4-5-22-8-19-12-13(22)20-16(18)21-14(12)24/h8-10H,3-7,17H2,1-2H3,(H3,18,20,21,24)/t9-,10?/m0/s1
InChIKeyHXVAYMLHPWCYGC-RGURZIINSA-N
XLogP-0.45
TPSA168.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate with MolForge

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Related Compounds

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride
CID 142626733
[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
CID 142626759
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
CID 135423395
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
[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

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate (CID 142626757) is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate is CCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)[C@H](C)N.
What is the InChIKey of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate?
The InChIKey is HXVAYMLHPWCYGC-RGURZIINSA-N. The full InChI is InChI=1S/C16H24N6O5/c1-3-11(23)26-6-10(7-27-15(25)9(2)17)4-5-22-8-19-12-13(22)20-16(18)21-14(12)24/h8-10H,3-7,17H2,1-2H3,(H3,18,20,21,24)/t9-,10?/m0/s1.
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate?
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate has a molecular weight of 380.41 g/mol, XLogP of -0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 142626757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).