[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C18H14N4O6S — CID 137138635

IUPAC[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H]2OC(=S)O[C@@H]21)c1ccccc1
InChIInChI=1S/C18H14N4O6S/c23-15-11-14(19-7-20-15)22(8-21-11)16-13-12(27-18(29)28-13)10(26-16)6-25-17(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16H,6H2,(H,19,20,23)/t10-,12-,13-,16-/m1/s1
InChIKeyXSTDSIXDZMFPQR-XNIJJKJLSA-N
MW414.40 g/mol
LogP0.94
Rot. Bonds4

About [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 137138635) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
PubChem CID137138635
Molecular FormulaC18H14N4O6S
Molecular Weight414.40 g/mol
Exact Mass414.06
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H]2OC(=S)O[C@@H]21)c1ccccc1
InChIInChI=1S/C18H14N4O6S/c23-15-11-14(19-7-20-15)22(8-21-11)16-13-12(27-18(29)28-13)10(26-16)6-25-17(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16H,6H2,(H,19,20,23)/t10-,12-,13-,16-/m1/s1
InChIKeyXSTDSIXDZMFPQR-XNIJJKJLSA-N
XLogP0.94
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate with MolForge

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Related Compounds

[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 135409656
[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate
CID 135459447
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate
CID 135590419
[(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate
CID 135528235
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
9-[(3aR,4S,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 136811101
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 137138635) is [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H]2OC(=S)O[C@@H]21)c1ccccc1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The InChIKey is XSTDSIXDZMFPQR-XNIJJKJLSA-N. The full InChI is InChI=1S/C18H14N4O6S/c23-15-11-14(19-7-20-15)22(8-21-11)16-13-12(27-18(29)28-13)10(26-16)6-25-17(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16H,6H2,(H,19,20,23)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 414.40 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 137138635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).