[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate

C17H23N5O7 — CID 144981924

IUPAC[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
SMILESCCNc1nc2c(ncn2[C@@H]2O[C@H](COC(C)=O)C(OC(C)=O)C2OC)c(=O)[nH]1
InChIInChI=1S/C17H23N5O7/c1-5-18-17-20-14-11(15(25)21-17)19-7-22(14)16-13(26-4)12(28-9(3)24)10(29-16)6-27-8(2)23/h7,10,12-13,16H,5-6H2,1-4H3,(H2,18,20,21,25)/t10-,12?,13?,16-/m1/s1
InChIKeyYNTUEJQTZIUSSD-VHBSBENZSA-N
MW409.40 g/mol
LogP-0.04
Rot. Bonds7

About [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate

[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate (PubChem CID 144981924) has the molecular formula C17H23N5O7 and a molecular weight of 409.40 g/mol. Its IUPAC name is [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
PubChem CID144981924
Molecular FormulaC17H23N5O7
Molecular Weight409.40 g/mol
Exact Mass409.16
IUPAC Name[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
SMILESCCNc1nc2c(ncn2[C@@H]2O[C@H](COC(C)=O)C(OC(C)=O)C2OC)c(=O)[nH]1
InChIInChI=1S/C17H23N5O7/c1-5-18-17-20-14-11(15(25)21-17)19-7-22(14)16-13(26-4)12(28-9(3)24)10(29-16)6-27-8(2)23/h7,10,12-13,16H,5-6H2,1-4H3,(H2,18,20,21,25)/t10-,12?,13?,16-/m1/s1
InChIKeyYNTUEJQTZIUSSD-VHBSBENZSA-N
XLogP-0.04
TPSA146.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 147221152
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(ethylamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87730935
[(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,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate
CID 135610475
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 135503475

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate (CID 144981924) is [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate is CCNc1nc2c(ncn2[C@@H]2O[C@H](COC(C)=O)C(OC(C)=O)C2OC)c(=O)[nH]1.
What is the InChIKey of [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate?
The InChIKey is YNTUEJQTZIUSSD-VHBSBENZSA-N. The full InChI is InChI=1S/C17H23N5O7/c1-5-18-17-20-14-11(15(25)21-17)19-7-22(14)16-13(26-4)12(28-9(3)24)10(29-16)6-27-8(2)23/h7,10,12-13,16H,5-6H2,1-4H3,(H2,18,20,21,25)/t10-,12?,13?,16-/m1/s1.
What are the key properties of [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate?
[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate has a molecular weight of 409.40 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 144981924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).