[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride

C17H27ClN6O5 — CID 142626733

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride
SMILESCCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)[C@H](C)N.Cl
InChIInChI=1S/C17H26N6O5.ClH/c1-3-4-12(24)27-7-11(8-28-16(26)10(2)18)5-6-23-9-20-13-14(23)21-17(19)22-15(13)25;/h9-11H,3-8,18H2,1-2H3,(H3,19,21,22,25);1H/t10-,11?;/m0./s1
InChIKeyHYJCTCRBZMXADB-JMFXEUCVSA-N
MW430.89 g/mol
LogP0.36
Rot. Bonds10

About [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride (PubChem CID 142626733) has the molecular formula C17H27ClN6O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride
PubChem CID142626733
Molecular FormulaC17H27ClN6O5
Molecular Weight430.89 g/mol
Exact Mass430.17
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride
SMILESCCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)[C@H](C)N.Cl
InChIInChI=1S/C17H26N6O5.ClH/c1-3-4-12(24)27-7-11(8-28-16(26)10(2)18)5-6-23-9-20-13-14(23)21-17(19)22-15(13)25;/h9-11H,3-8,18H2,1-2H3,(H3,19,21,22,25);1H/t10-,11?;/m0./s1
InChIKeyHYJCTCRBZMXADB-JMFXEUCVSA-N
XLogP0.36
TPSA168.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757
[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
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
CID 135423395
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-octyl-1H-purin-6-one
CID 135415590
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate
CID 149431782
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156
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

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride (CID 142626733) is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride is CCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)[C@H](C)N.Cl.
What is the InChIKey of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride?
The InChIKey is HYJCTCRBZMXADB-JMFXEUCVSA-N. The full InChI is InChI=1S/C17H26N6O5.ClH/c1-3-4-12(24)27-7-11(8-28-16(26)10(2)18)5-6-23-9-20-13-14(23)21-17(19)22-15(13)25;/h9-11H,3-8,18H2,1-2H3,(H3,19,21,22,25);1H/t10-,11?;/m0./s1.
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride?
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride has a molecular weight of 430.89 g/mol, XLogP of 0.36, 10 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-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride is sourced from PubChem (CID 142626733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).