[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate

C15H22N6O5 — CID 142626759

IUPAC[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
SMILESCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)CN
InChIInChI=1S/C15H22N6O5/c1-2-10(22)25-6-9(7-26-11(23)5-16)3-4-21-8-18-12-13(21)19-15(17)20-14(12)24/h8-9H,2-7,16H2,1H3,(H3,17,19,20,24)
InChIKeyOWTVSLOOTCVVSU-UHFFFAOYSA-N
MW366.38 g/mol
LogP-0.84
Rot. Bonds9

About [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate

[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate (PubChem CID 142626759) has the molecular formula C15H22N6O5 and a molecular weight of 366.38 g/mol. Its IUPAC name is [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate.

Molecular Properties

Compound Name[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
PubChem CID142626759
Molecular FormulaC15H22N6O5
Molecular Weight366.38 g/mol
Exact Mass366.17
IUPAC Name[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
SMILESCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)CN
InChIInChI=1S/C15H22N6O5/c1-2-10(22)25-6-9(7-26-11(23)5-16)3-4-21-8-18-12-13(21)19-15(17)20-14(12)24/h8-9H,2-7,16H2,1H3,(H3,17,19,20,24)
InChIKeyOWTVSLOOTCVVSU-UHFFFAOYSA-N
XLogP-0.84
TPSA168.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate with MolForge

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Related Compounds

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757
[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
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride
CID 142626733
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
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
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638

Frequently Asked Questions

What is the IUPAC name of [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate?
The IUPAC name of [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate (CID 142626759) is [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate.
What is the SMILES notation for [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate?
The canonical SMILES for [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate is CCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)CN.
What is the InChIKey of [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate?
The InChIKey is OWTVSLOOTCVVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O5/c1-2-10(22)25-6-9(7-26-11(23)5-16)3-4-21-8-18-12-13(21)19-15(17)20-14(12)24/h8-9H,2-7,16H2,1H3,(H3,17,19,20,24).
What are the key properties of [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate?
[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate has a molecular weight of 366.38 g/mol, XLogP of -0.84, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate is sourced from PubChem (CID 142626759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).