[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate

C25H23N5O4 — CID 14236877

IUPAC[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
SMILESNc1ncnc2c1ncn2CC1CC1(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C25H23N5O4/c26-21-20-22(28-15-27-21)30(16-29-20)12-19-11-25(19,13-33-23(31)17-7-3-1-4-8-17)14-34-24(32)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2,(H2,26,27,28)
InChIKeySWPSTJXKIUJJQF-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.13
Rot. Bonds8

About [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate

[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate (PubChem CID 14236877) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate.

Molecular Properties

Compound Name[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
PubChem CID14236877
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
SMILESNc1ncnc2c1ncn2CC1CC1(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C25H23N5O4/c26-21-20-22(28-15-27-21)30(16-29-20)12-19-11-25(19,13-33-23(31)17-7-3-1-4-8-17)14-34-24(32)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2,(H2,26,27,28)
InChIKeySWPSTJXKIUJJQF-UHFFFAOYSA-N
XLogP3.13
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(6-aminopurin-9-yl)but-2-ynyl benzoate
CID 10335357
benzyl N-[(1S,2S)-2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]carbamate
CID 101048644
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 10970206
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
CID 42614942
9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine
CID 102026182
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605

Frequently Asked Questions

What is the IUPAC name of [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate?
The IUPAC name of [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate (CID 14236877) is [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate.
What is the SMILES notation for [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate?
The canonical SMILES for [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate is Nc1ncnc2c1ncn2CC1CC1(COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate?
The InChIKey is SWPSTJXKIUJJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c26-21-20-22(28-15-27-21)30(16-29-20)12-19-11-25(19,13-33-23(31)17-7-3-1-4-8-17)14-34-24(32)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2,(H2,26,27,28).
What are the key properties of [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate?
[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate has a molecular weight of 457.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate is sourced from PubChem (CID 14236877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).