benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate

C23H25N5O6 — CID 170586975

IUPACbenzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate
SMILESCC(C)C(=O)Nc1nc2c(ncn2C2C/C(=C\C(=O)OCc3ccccc3)C(CO)O2)c(=O)[nH]1
InChIInChI=1S/C23H25N5O6/c1-13(2)21(31)26-23-25-20-19(22(32)27-23)24-12-28(20)17-8-15(16(10-29)34-17)9-18(30)33-11-14-6-4-3-5-7-14/h3-7,9,12-13,16-17,29H,8,10-11H2,1-2H3,(H2,25,26,27,31,32)/b15-9+
InChIKeyGBPAUNDLIDJQKN-OQLLNIDSSA-N
MW467.48 g/mol
LogP1.66
Rot. Bonds7

About benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate

benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate (PubChem CID 170586975) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate.

Molecular Properties

Compound Namebenzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate
PubChem CID170586975
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Namebenzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate
SMILESCC(C)C(=O)Nc1nc2c(ncn2C2C/C(=C\C(=O)OCc3ccccc3)C(CO)O2)c(=O)[nH]1
InChIInChI=1S/C23H25N5O6/c1-13(2)21(31)26-23-25-20-19(22(32)27-23)24-12-28(20)17-8-15(16(10-29)34-17)9-18(30)33-11-14-6-4-3-5-7-14/h3-7,9,12-13,16-17,29H,8,10-11H2,1-2H3,(H2,25,26,27,31,32)/b15-9+
InChIKeyGBPAUNDLIDJQKN-OQLLNIDSSA-N
XLogP1.66
TPSA148.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate
CID 136610371
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 161201898
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
[(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146945686
N-[9-[(2R,3R,4S,5R)-3-amino-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;benzyl N-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]carbamate
CID 158028155
[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
CID 136884017
N-[9-[(2R,3R,4Z,5S)-3-fluoro-4-hydroxyimino-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 168819400
N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153293727
N-[9-[(1R,3R,7R)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 160953331

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate?
The IUPAC name of benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate (CID 170586975) is benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate.
What is the SMILES notation for benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate?
The canonical SMILES for benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate is CC(C)C(=O)Nc1nc2c(ncn2C2C/C(=C\C(=O)OCc3ccccc3)C(CO)O2)c(=O)[nH]1.
What is the InChIKey of benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate?
The InChIKey is GBPAUNDLIDJQKN-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-13(2)21(31)26-23-25-20-19(22(32)27-23)24-12-28(20)17-8-15(16(10-29)34-17)9-18(30)33-11-14-6-4-3-5-7-14/h3-7,9,12-13,16-17,29H,8,10-11H2,1-2H3,(H2,25,26,27,31,32)/b15-9+.
What are the key properties of benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate?
benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate has a molecular weight of 467.48 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate is sourced from PubChem (CID 170586975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).