[(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate

C26H23N5O5 — CID 135528120

IUPAC[(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate
SMILESNc1nc2c(ncn2[C@H]2C=C[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C26H23N5O5/c27-26-29-22-21(23(32)30-26)28-15-31(22)19-12-11-18(14-35-24(33)16-7-3-1-4-8-16)20(13-19)36-25(34)17-9-5-2-6-10-17/h1-12,15,18-20H,13-14H2,(H3,27,29,30,32)/t18-,19-,20+/m0/s1
InChIKeyRKPZMENPJLEYQQ-SLFFLAALSA-N
MW485.50 g/mol
LogP2.90
Rot. Bonds6

About [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate

[(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate (PubChem CID 135528120) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate
PubChem CID135528120
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Name[(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate
SMILESNc1nc2c(ncn2[C@H]2C=C[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C26H23N5O5/c27-26-29-22-21(23(32)30-26)28-15-31(22)19-12-11-18(14-35-24(33)16-7-3-1-4-8-16)20(13-19)36-25(34)17-9-5-2-6-10-17/h1-12,15,18-20H,13-14H2,(H3,27,29,30,32)/t18-,19-,20+/m0/s1
InChIKeyRKPZMENPJLEYQQ-SLFFLAALSA-N
XLogP2.90
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
[(1R,4S,6S)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
CID 137350162
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
2-amino-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135547095
4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate
CID 135524551
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 163261814
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135997846

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate?
The IUPAC name of [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate (CID 135528120) is [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate?
The canonical SMILES for [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate is Nc1nc2c(ncn2[C@H]2C=C[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2)c(=O)[nH]1.
What is the InChIKey of [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate?
The InChIKey is RKPZMENPJLEYQQ-SLFFLAALSA-N. The full InChI is InChI=1S/C26H23N5O5/c27-26-29-22-21(23(32)30-26)28-15-31(22)19-12-11-18(14-35-24(33)16-7-3-1-4-8-16)20(13-19)36-25(34)17-9-5-2-6-10-17/h1-12,15,18-20H,13-14H2,(H3,27,29,30,32)/t18-,19-,20+/m0/s1.
What are the key properties of [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate?
[(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate has a molecular weight of 485.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate is sourced from PubChem (CID 135528120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).