diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate

C29H32ClFN4O7S — CID 146406482

IUPACdiethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC1[C@H]2O[C@@H](n3cnc4c(SC5CCCC5)nc(Cl)nc43)[C@@H](F)[C@@]12O)C(=O)OCC
InChIInChI=1S/C29H32ClFN4O7S/c1-3-39-25(36)28(26(37)40-4-2,14-16-10-6-5-7-11-16)42-21-20-29(21,38)19(31)24(41-20)35-15-32-18-22(35)33-27(30)34-23(18)43-17-12-8-9-13-17/h5-7,10-11,15,17,19-21,24,38H,3-4,8-9,12-14H2,1-2H3/t19-,20-,21?,24-,29+/m1/s1
InChIKeySXWHCEVXFXAGAN-HUCHVWIGSA-N
MW635.11 g/mol
LogP3.99
Rot. Bonds11

About diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate

diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate (PubChem CID 146406482) has the molecular formula C29H32ClFN4O7S and a molecular weight of 635.11 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate
PubChem CID146406482
Molecular FormulaC29H32ClFN4O7S
Molecular Weight635.11 g/mol
Exact Mass634.17
IUPAC Namediethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC1[C@H]2O[C@@H](n3cnc4c(SC5CCCC5)nc(Cl)nc43)[C@@H](F)[C@@]12O)C(=O)OCC
InChIInChI=1S/C29H32ClFN4O7S/c1-3-39-25(36)28(26(37)40-4-2,14-16-10-6-5-7-11-16)42-21-20-29(21,38)19(31)24(41-20)35-15-32-18-22(35)33-27(30)34-23(18)43-17-12-8-9-13-17/h5-7,10-11,15,17,19-21,24,38H,3-4,8-9,12-14H2,1-2H3/t19-,20-,21?,24-,29+/m1/s1
InChIKeySXWHCEVXFXAGAN-HUCHVWIGSA-N
XLogP3.99
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.11
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate with MolForge

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Related Compounds

2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-pentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-3-ethoxy-3-oxopropanoic acid
CID 148630069
2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(carboxymethyl)phenyl]methyl]propanedioic acid
CID 134344365
2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carbamoylphenyl)methyl]propanedioic acid
CID 135197289
2-[[(1R,3R,4S,5R,6S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]propanedioic acid
CID 134335992
2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid
CID 134344397
diethyl 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]propanedioate
CID 134344447
2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
CID 167197901
[(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 154989218
diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate
CID 174031862
diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
CID 134326671
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(hydroxyamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioate
CID 146276659
diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 135182333

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate (CID 146406482) is diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate is CCOC(=O)C(Cc1ccccc1)(OC1[C@H]2O[C@@H](n3cnc4c(SC5CCCC5)nc(Cl)nc43)[C@@H](F)[C@@]12O)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate?
The InChIKey is SXWHCEVXFXAGAN-HUCHVWIGSA-N. The full InChI is InChI=1S/C29H32ClFN4O7S/c1-3-39-25(36)28(26(37)40-4-2,14-16-10-6-5-7-11-16)42-21-20-29(21,38)19(31)24(41-20)35-15-32-18-22(35)33-27(30)34-23(18)43-17-12-8-9-13-17/h5-7,10-11,15,17,19-21,24,38H,3-4,8-9,12-14H2,1-2H3/t19-,20-,21?,24-,29+/m1/s1.
What are the key properties of diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate?
diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate has a molecular weight of 635.11 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[[(1R,3R,4S,5R)-3-(2-chloro-6-cyclopentylsulfanylpurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]propanedioate is sourced from PubChem (CID 146406482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).