[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate

C24H34N6O9 — CID 147221152

IUPAC[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)NCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C24H34N6O9/c1-13(31)25-9-7-5-6-8-10-26-24-28-21-18(22(35)29-24)27-12-30(21)23-20(38-16(4)34)19(37-15(3)33)17(39-23)11-36-14(2)32/h12,17,19-20,23H,5-11H2,1-4H3,(H,25,31)(H2,26,28,29,35)/t17-,19+,20+,23-/m1/s1
InChIKeyCHBZNXDMKASONO-XDTJVVMOSA-N
MW550.57 g/mol
LogP0.55
Rot. Bonds13

About [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate

[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 147221152) has the molecular formula C24H34N6O9 and a molecular weight of 550.57 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
PubChem CID147221152
Molecular FormulaC24H34N6O9
Molecular Weight550.57 g/mol
Exact Mass550.24
IUPAC Name[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)NCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C24H34N6O9/c1-13(31)25-9-7-5-6-8-10-26-24-28-21-18(22(35)29-24)27-12-30(21)23-20(38-16(4)34)19(37-15(3)33)17(39-23)11-36-14(2)32/h12,17,19-20,23H,5-11H2,1-4H3,(H,25,31)(H2,26,28,29,35)/t17-,19+,20+,23-/m1/s1
InChIKeyCHBZNXDMKASONO-XDTJVVMOSA-N
XLogP0.55
TPSA192.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 144981924
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-5-(2-acetamido-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 135713046
[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 135503475
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 147221152) is [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)NCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is CHBZNXDMKASONO-XDTJVVMOSA-N. The full InChI is InChI=1S/C24H34N6O9/c1-13(31)25-9-7-5-6-8-10-26-24-28-21-18(22(35)29-24)27-12-30(21)23-20(38-16(4)34)19(37-15(3)33)17(39-23)11-36-14(2)32/h12,17,19-20,23H,5-11H2,1-4H3,(H,25,31)(H2,26,28,29,35)/t17-,19+,20+,23-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 550.57 g/mol, XLogP of 0.55, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 147221152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).