[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate

C14H19N5O5 — CID 136994610

IUPAC[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OC(C)=O
InChIInChI=1S/C14H19N5O5/c1-4-7-9(23-6(2)20)10(22-3)13(24-7)19-5-16-8-11(19)17-14(15)18-12(8)21/h5,7,9-10,13H,4H2,1-3H3,(H3,15,17,18,21)/t7-,9?,10+,13-/m1/s1
InChIKeyDGXMFUTYRQEUKZ-CXOKJZQJSA-N
MW337.34 g/mol
LogP-0.04
Rot. Bonds4

About [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate (PubChem CID 136994610) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
PubChem CID136994610
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Name[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OC(C)=O
InChIInChI=1S/C14H19N5O5/c1-4-7-9(23-6(2)20)10(22-3)13(24-7)19-5-16-8-11(19)17-14(15)18-12(8)21/h5,7,9-10,13H,4H2,1-3H3,(H3,15,17,18,21)/t7-,9?,10+,13-/m1/s1
InChIKeyDGXMFUTYRQEUKZ-CXOKJZQJSA-N
XLogP-0.04
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 144981924
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate
CID 135485610
[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
CID 173465350
2-amino-9-[(2R,4S,5R)-5-ethyl-4-methyl-3-trimethylsilyloxyoxolan-2-yl]-1H-purin-6-one
CID 136608592
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137293470
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136736177
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 136649608

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate (CID 136994610) is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
The InChIKey is DGXMFUTYRQEUKZ-CXOKJZQJSA-N. The full InChI is InChI=1S/C14H19N5O5/c1-4-7-9(23-6(2)20)10(22-3)13(24-7)19-5-16-8-11(19)17-14(15)18-12(8)21/h5,7,9-10,13H,4H2,1-3H3,(H3,15,17,18,21)/t7-,9?,10+,13-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate?
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate has a molecular weight of 337.34 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate is sourced from PubChem (CID 136994610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).