4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride

C24H23FN6O7S — CID 132991435

IUPAC4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride
SMILESO=C(NCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C24H23FN6O7S/c25-39(36,37)16-7-3-14(4-8-16)23(35)26-9-13-1-5-15(6-2-13)30-21-18-22(28-11-27-21)31(12-29-18)24-20(34)19(33)17(10-32)38-24/h1-8,11-12,17,19-20,24,32-34H,9-10H2,(H,26,35)(H,27,28,30)/t17-,19-,20-,24-/m1/s1
InChIKeyWVBMNXIQPPVVJO-AGFSROSKSA-N
MW558.55 g/mol
LogP0.77
Rot. Bonds8

About 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride

4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 132991435) has the molecular formula C24H23FN6O7S and a molecular weight of 558.55 g/mol. Its IUPAC name is 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride
PubChem CID132991435
Molecular FormulaC24H23FN6O7S
Molecular Weight558.55 g/mol
Exact Mass558.13
IUPAC Name4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride
SMILESO=C(NCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C24H23FN6O7S/c25-39(36,37)16-7-3-14(4-8-16)23(35)26-9-13-1-5-15(6-2-13)30-21-18-22(28-11-27-21)31(12-29-18)24-20(34)19(33)17(10-32)38-24/h1-8,11-12,17,19-20,24,32-34H,9-10H2,(H,26,35)(H,27,28,30)/t17-,19-,20-,24-/m1/s1
InChIKeyWVBMNXIQPPVVJO-AGFSROSKSA-N
XLogP0.77
TPSA188.79 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride (CID 132991435) is 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride is O=C(NCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is WVBMNXIQPPVVJO-AGFSROSKSA-N. The full InChI is InChI=1S/C24H23FN6O7S/c25-39(36,37)16-7-3-14(4-8-16)23(35)26-9-13-1-5-15(6-2-13)30-21-18-22(28-11-27-21)31(12-29-18)24-20(34)19(33)17(10-32)38-24/h1-8,11-12,17,19-20,24,32-34H,9-10H2,(H,26,35)(H,27,28,30)/t17-,19-,20-,24-/m1/s1.
What are the key properties of 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride?
4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 558.55 g/mol, XLogP of 0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 132991435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).