[9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C31H43N7O7S — CID 91418854

IUPAC[9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2nc(N=CN(C)C)nc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2OCCC#N)c(C(C)C)c1
InChIInChI=1S/C31H43N7O7S/c1-17(2)20-12-21(18(3)4)27(22(13-20)19(5)6)46(41,42)45-29-24-28(35-31(36-29)34-15-37(7)8)38(16-33-24)30-26(43-11-9-10-32)25(40)23(14-39)44-30/h12-13,15-19,23,25-26,30,39-40H,9,11,14H2,1-8H3/t23-,25?,26+,30-/m1/s1
InChIKeyMLWJCMMZKNSLQG-MAMYHSDDSA-N
MW657.79 g/mol
LogP3.74
Rot. Bonds13

About [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 91418854) has the molecular formula C31H43N7O7S and a molecular weight of 657.79 g/mol. Its IUPAC name is [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID91418854
Molecular FormulaC31H43N7O7S
Molecular Weight657.79 g/mol
Exact Mass657.29
IUPAC Name[9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2nc(N=CN(C)C)nc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2OCCC#N)c(C(C)C)c1
InChIInChI=1S/C31H43N7O7S/c1-17(2)20-12-21(18(3)4)27(22(13-20)19(5)6)46(41,42)45-29-24-28(35-31(36-29)34-15-37(7)8)38(16-33-24)30-26(43-11-9-10-32)25(40)23(14-39)44-30/h12-13,15-19,23,25-26,30,39-40H,9,11,14H2,1-8H3/t23-,25?,26+,30-/m1/s1
InChIKeyMLWJCMMZKNSLQG-MAMYHSDDSA-N
XLogP3.74
TPSA185.28 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 91342602
[9-[(6aR,8R,9S)-9-(2-cyanoethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-[(E)-dimethylaminomethylideneamino]purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 89153651
N'-[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]-N,N-dimethylmethanimidamide
CID 158729729
[9-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-aminopurin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 45258605
[2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
CID 15540001
3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile
CID 91559286
[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 11147198
2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol
CID 166955749
N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-pent-4-enoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060417
2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde
CID 91595497
N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135474791
N,N-dibenzyl-N'-[1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]-6-oxopurin-2-yl]methanimidamide
CID 10842174

Frequently Asked Questions

What is the IUPAC name of [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 91418854) is [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2nc(N=CN(C)C)nc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2OCCC#N)c(C(C)C)c1.
What is the InChIKey of [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is MLWJCMMZKNSLQG-MAMYHSDDSA-N. The full InChI is InChI=1S/C31H43N7O7S/c1-17(2)20-12-21(18(3)4)27(22(13-20)19(5)6)46(41,42)45-29-24-28(35-31(36-29)34-15-37(7)8)38(16-33-24)30-26(43-11-9-10-32)25(40)23(14-39)44-30/h12-13,15-19,23,25-26,30,39-40H,9,11,14H2,1-8H3/t23-,25?,26+,30-/m1/s1.
What are the key properties of [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 657.79 g/mol, XLogP of 3.74, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2R,3S,5R)-3-(2-cyanoethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 91418854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).