[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate

C34H32FN11O9S — CID 155762503

IUPAC[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1OS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C34H32FN11O9S/c35-24-22(13-47)54-34(46-17-41-26-29(37-15-39-31(26)46)44-33(50)19-9-5-2-6-10-19)27(24)55-56(51,52)42-12-21-20(48)11-23(53-21)45-16-40-25-28(36-14-38-30(25)45)43-32(49)18-7-3-1-4-8-18/h1-10,14-17,20-24,27,34,42,47-48H,11-13H2,(H,36,38,43,49)(H,37,39,44,50)/t20-,21+,22+,23+,24+,27+,34+/m0/s1
InChIKeyBZJWJBXOSORXBC-LPCVVNIHSA-N
MW789.76 g/mol
LogP1.27
Rot. Bonds12

About [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate

[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate (PubChem CID 155762503) has the molecular formula C34H32FN11O9S and a molecular weight of 789.76 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate
PubChem CID155762503
Molecular FormulaC34H32FN11O9S
Molecular Weight789.76 g/mol
Exact Mass789.21
IUPAC Name[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1OS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C34H32FN11O9S/c35-24-22(13-47)54-34(46-17-41-26-29(37-15-39-31(26)46)44-33(50)19-9-5-2-6-10-19)27(24)55-56(51,52)42-12-21-20(48)11-23(53-21)45-16-40-25-28(36-14-38-30(25)45)43-32(49)18-7-3-1-4-8-18/h1-10,14-17,20-24,27,34,42,47-48H,11-13H2,(H,36,38,43,49)(H,37,39,44,50)/t20-,21+,22+,23+,24+,27+,34+/m0/s1
InChIKeyBZJWJBXOSORXBC-LPCVVNIHSA-N
XLogP1.27
TPSA259.72 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.76
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate with MolForge

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Related Compounds

5'-O-(L-phenylalanylsulfamoyl)adenosine
CID 11225648
(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
CID 134159782
N-(2-Aminoethyl)-2-(4-(2-(4-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)phenyl)acetamido)phenyl)acetamide
CID 126054
N-[5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-3,4-dimethyl-benzamide
CID 9825790
N6-Benzoyladenosine
CID 11728391
N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide
CID 16745880
N(6)-benzoyl-cyclic AMP
CID 3036904
3-Chloro-N-[5-(6-cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-4-fluoro-benzamide
CID 11005491
N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]octadecanamide
CID 46876505
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
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]benzamide
CID 10575009
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 11583238

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate (CID 155762503) is [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1OS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate?
The InChIKey is BZJWJBXOSORXBC-LPCVVNIHSA-N. The full InChI is InChI=1S/C34H32FN11O9S/c35-24-22(13-47)54-34(46-17-41-26-29(37-15-39-31(26)46)44-33(50)19-9-5-2-6-10-19)27(24)55-56(51,52)42-12-21-20(48)11-23(53-21)45-16-40-25-28(36-14-38-30(25)45)43-32(49)18-7-3-1-4-8-18/h1-10,14-17,20-24,27,34,42,47-48H,11-13H2,(H,36,38,43,49)(H,37,39,44,50)/t20-,21+,22+,23+,24+,27+,34+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate?
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate has a molecular weight of 789.76 g/mol, XLogP of 1.27, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl]sulfamate is sourced from PubChem (CID 155762503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).