[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate

C22H25N5O5 — CID 136884017

IUPAC[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@H]2COC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H25N5O5/c1-12(2)19(29)25-22-24-18-17(20(30)26-22)23-11-27(18)16-8-14(9-28)15(16)10-32-21(31)13-6-4-3-5-7-13/h3-7,11-12,14-16,28H,8-10H2,1-2H3,(H2,24,25,26,29,30)/t14-,15-,16-/m1/s1
InChIKeyQKLPASYHQFYQLJ-BZUAXINKSA-N
MW439.47 g/mol
LogP1.74
Rot. Bonds7

About [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate

[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate (PubChem CID 136884017) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
PubChem CID136884017
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@H]2COC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H25N5O5/c1-12(2)19(29)25-22-24-18-17(20(30)26-22)23-11-27(18)16-8-14(9-28)15(16)10-32-21(31)13-6-4-3-5-7-13/h3-7,11-12,14-16,28H,8-10H2,1-2H3,(H2,24,25,26,29,30)/t14-,15-,16-/m1/s1
InChIKeyQKLPASYHQFYQLJ-BZUAXINKSA-N
XLogP1.74
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate
CID 158958371
[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
CID 58444213
N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137148887
[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate
CID 139922933
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(1R,2S,3R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155685279
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
CID 101025750
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 144971382
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate
CID 159148723
[(2R,3R,4R,5R)-4-(benzoyloxymethyl)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 3-(trifluoromethyl)benzoate
CID 135507738
benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate
CID 170586975

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate?
The IUPAC name of [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate (CID 136884017) is [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate.
What is the SMILES notation for [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate?
The canonical SMILES for [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@H]2COC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate?
The InChIKey is QKLPASYHQFYQLJ-BZUAXINKSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-12(2)19(29)25-22-24-18-17(20(30)26-22)23-11-27(18)16-8-14(9-28)15(16)10-32-21(31)13-6-4-3-5-7-13/h3-7,11-12,14-16,28H,8-10H2,1-2H3,(H2,24,25,26,29,30)/t14-,15-,16-/m1/s1.
What are the key properties of [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate?
[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate has a molecular weight of 439.47 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate is sourced from PubChem (CID 136884017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).