[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate

C26H24IN5O4 — CID 139922935

IUPAC[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
SMILESNc1nc(I)c2ncn(C3CC(COC(=O)c4ccccc4)C(COC(=O)c4ccccc4)C3)c2n1
InChIInChI=1S/C26H24IN5O4/c27-22-21-23(31-26(28)30-22)32(15-29-21)20-11-18(13-35-24(33)16-7-3-1-4-8-16)19(12-20)14-36-25(34)17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2,(H2,28,30,31)
InChIKeyUGSSLHZYXSNSCZ-UHFFFAOYSA-N
MW597.41 g/mol
LogP4.29
Rot. Bonds7

About [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate

[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate (PubChem CID 139922935) has the molecular formula C26H24IN5O4 and a molecular weight of 597.41 g/mol. Its IUPAC name is [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate.

Molecular Properties

Compound Name[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
PubChem CID139922935
Molecular FormulaC26H24IN5O4
Molecular Weight597.41 g/mol
Exact Mass597.09
IUPAC Name[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
SMILESNc1nc(I)c2ncn(C3CC(COC(=O)c4ccccc4)C(COC(=O)c4ccccc4)C3)c2n1
InChIInChI=1S/C26H24IN5O4/c27-22-21-23(31-26(28)30-22)32(15-29-21)20-11-18(13-35-24(33)16-7-3-1-4-8-16)19(12-20)14-36-25(34)17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2,(H2,28,30,31)
InChIKeyUGSSLHZYXSNSCZ-UHFFFAOYSA-N
XLogP4.29
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate
CID 139922913
[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate
CID 139922916
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate
CID 139922933
[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
CID 11222561
[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10022365
[(2S,4R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10068086
[(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate
CID 58681831
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
CID 54004815
[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
CID 58444213
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate?
The IUPAC name of [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate (CID 139922935) is [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate.
What is the SMILES notation for [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate?
The canonical SMILES for [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate is Nc1nc(I)c2ncn(C3CC(COC(=O)c4ccccc4)C(COC(=O)c4ccccc4)C3)c2n1.
What is the InChIKey of [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate?
The InChIKey is UGSSLHZYXSNSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN5O4/c27-22-21-23(31-26(28)30-22)32(15-29-21)20-11-18(13-35-24(33)16-7-3-1-4-8-16)19(12-20)14-36-25(34)17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2,(H2,28,30,31).
What are the key properties of [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate?
[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate has a molecular weight of 597.41 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate is sourced from PubChem (CID 139922935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).