[(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate

C18H17N5O6S — CID 98515004

IUPAC[(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H]3O[C@H]32)cc1
InChIInChI=1S/C18H17N5O6S/c1-10-2-4-11(5-3-10)30(25,26)27-6-12-14-15(29-14)18(28-12)23-8-21-13-16(22-9-24)19-7-20-17(13)23/h2-5,7-9,12,14-15,18H,6H2,1H3,(H,19,20,22,24)/t12-,14+,15-,18-/m1/s1
InChIKeyLJLCVUZMQYFZSY-MJXUCMMTSA-N
MW431.43 g/mol
LogP0.77
Rot. Bonds7

About [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate

[(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 98515004) has the molecular formula C18H17N5O6S and a molecular weight of 431.43 g/mol. Its IUPAC name is [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID98515004
Molecular FormulaC18H17N5O6S
Molecular Weight431.43 g/mol
Exact Mass431.09
IUPAC Name[(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H]3O[C@H]32)cc1
InChIInChI=1S/C18H17N5O6S/c1-10-2-4-11(5-3-10)30(25,26)27-6-12-14-15(29-14)18(28-12)23-8-21-13-16(22-9-24)19-7-20-17(13)23/h2-5,7-9,12,14-15,18H,6H2,1H3,(H,19,20,22,24)/t12-,14+,15-,18-/m1/s1
InChIKeyLJLCVUZMQYFZSY-MJXUCMMTSA-N
XLogP0.77
TPSA137.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198
sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate
CID 157491557
[(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 163061492
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]formamide
CID 169447560
[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 101349845
[(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293259
[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylmethanesulfonic acid
CID 164817725
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 23278061

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate (CID 98515004) is [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H]3O[C@H]32)cc1.
What is the InChIKey of [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LJLCVUZMQYFZSY-MJXUCMMTSA-N. The full InChI is InChI=1S/C18H17N5O6S/c1-10-2-4-11(5-3-10)30(25,26)27-6-12-14-15(29-14)18(28-12)23-8-21-13-16(22-9-24)19-7-20-17(13)23/h2-5,7-9,12,14-15,18H,6H2,1H3,(H,19,20,22,24)/t12-,14+,15-,18-/m1/s1.
What are the key properties of [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate?
[(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 431.43 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 98515004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).