[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate

C24H19N5O8S — CID 51056054

IUPAC[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]2OS(=O)(=O)O[C@@H]21)c1ccccc1
InChIInChI=1S/C24H19N5O8S/c30-22(14-7-3-1-4-8-14)28-20-17-21(26-12-25-20)29(13-27-17)23-19-18(36-38(32,33)37-19)16(35-23)11-34-24(31)15-9-5-2-6-10-15/h1-10,12-13,16,18-19,23H,11H2,(H,25,26,28,30)/t16-,18+,19+,23-/m1/s1
InChIKeyNUORHDQEVYHNDG-ZQDYSYBYSA-N
MW537.51 g/mol
LogP1.86
Rot. Bonds6

About [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate

[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate (PubChem CID 51056054) has the molecular formula C24H19N5O8S and a molecular weight of 537.51 g/mol. Its IUPAC name is [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate
PubChem CID51056054
Molecular FormulaC24H19N5O8S
Molecular Weight537.51 g/mol
Exact Mass537.10
IUPAC Name[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]2OS(=O)(=O)O[C@@H]21)c1ccccc1
InChIInChI=1S/C24H19N5O8S/c30-22(14-7-3-1-4-8-14)28-20-17-21(26-12-25-20)29(13-27-17)23-19-18(36-38(32,33)37-19)16(35-23)11-34-24(31)15-9-5-2-6-10-15/h1-10,12-13,16,18-19,23H,11H2,(H,25,26,28,30)/t16-,18+,19+,23-/m1/s1
InChIKeyNUORHDQEVYHNDG-ZQDYSYBYSA-N
XLogP1.86
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2S,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-diethoxyphosphoryl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 102438995
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
CID 99653802
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 23278061
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl 4-methylbenzoate
CID 23255486
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate?
The IUPAC name of [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate (CID 51056054) is [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate?
The canonical SMILES for [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]2OS(=O)(=O)O[C@@H]21)c1ccccc1.
What is the InChIKey of [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate?
The InChIKey is NUORHDQEVYHNDG-ZQDYSYBYSA-N. The full InChI is InChI=1S/C24H19N5O8S/c30-22(14-7-3-1-4-8-14)28-20-17-21(26-12-25-20)29(13-27-17)23-19-18(36-38(32,33)37-19)16(35-23)11-34-24(31)15-9-5-2-6-10-15/h1-10,12-13,16,18-19,23H,11H2,(H,25,26,28,30)/t16-,18+,19+,23-/m1/s1.
What are the key properties of [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate?
[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate has a molecular weight of 537.51 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate is sourced from PubChem (CID 51056054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).