[(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

C15H14N4O9 — CID 124903519

IUPAC[(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@H]2O[C@H]1n1cnc2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C15H14N4O9/c1-4(20)25-9-7-8(10(14(23)28-7)26-5(2)21)27-13(9)19-3-16-11-6(19)12(22)18-15(24)17-11/h3,7-10,13H,1-2H3,(H2,17,18,22,24)/t7-,8+,9+,10+,13-/m1/s1
InChIKeyZECWZCNFRIDGKJ-STDGDXHASA-N
MW394.30 g/mol
LogP-1.90
Rot. Bonds3

About [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

[(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (PubChem CID 124903519) has the molecular formula C15H14N4O9 and a molecular weight of 394.30 g/mol. Its IUPAC name is [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
PubChem CID124903519
Molecular FormulaC15H14N4O9
Molecular Weight394.30 g/mol
Exact Mass394.08
IUPAC Name[(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@H]2O[C@H]1n1cnc2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C15H14N4O9/c1-4(20)25-9-7-8(10(14(23)28-7)26-5(2)21)27-13(9)19-3-16-11-6(19)12(22)18-15(24)17-11/h3,7-10,13H,1-2H3,(H2,17,18,22,24)/t7-,8+,9+,10+,13-/m1/s1
InChIKeyZECWZCNFRIDGKJ-STDGDXHASA-N
XLogP-1.90
TPSA171.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 137048396
[(2R,3R,3aR,6S,6aS)-6-acetyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124896552
[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124576741
[(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 139795590
[(2R,3S,3aR,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 23965555
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147
[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
CID 136683516
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136842924
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 144981924
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione
CID 54398032

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The IUPAC name of [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (CID 124903519) is [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The canonical SMILES for [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@H]2O[C@H]1n1cnc2[nH]c(=O)[nH]c(=O)c21.
What is the InChIKey of [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The InChIKey is ZECWZCNFRIDGKJ-STDGDXHASA-N. The full InChI is InChI=1S/C15H14N4O9/c1-4(20)25-9-7-8(10(14(23)28-7)26-5(2)21)27-13(9)19-3-16-11-6(19)12(22)18-15(24)17-11/h3,7-10,13H,1-2H3,(H2,17,18,22,24)/t7-,8+,9+,10+,13-/m1/s1.
What are the key properties of [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
[(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate has a molecular weight of 394.30 g/mol, XLogP of -1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is sourced from PubChem (CID 124903519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).