N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide

C17H17FN6O7S — CID 91000620

IUPACN-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide
SMILESNc1nc(S(=O)(=O)NC(=O)c2ccccc2F)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C17H17FN6O7S/c18-8-4-2-1-3-7(8)15(28)23-32(29,30)17-21-13(19)10-14(22-17)24(6-20-10)16-12(27)11(26)9(5-25)31-16/h1-4,6,9,11-12,16,25-27H,5H2,(H,23,28)(H2,19,21,22)/t9-,11?,12?,16-/m1/s1
InChIKeyMFWLDPORTGTRSL-ZDAQOXLSSA-N
MW468.42 g/mol
LogP-1.72
Rot. Bonds5

About N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide

N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide (PubChem CID 91000620) has the molecular formula C17H17FN6O7S and a molecular weight of 468.42 g/mol. Its IUPAC name is N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide
PubChem CID91000620
Molecular FormulaC17H17FN6O7S
Molecular Weight468.42 g/mol
Exact Mass468.09
IUPAC NameN-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide
SMILESNc1nc(S(=O)(=O)NC(=O)c2ccccc2F)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C17H17FN6O7S/c18-8-4-2-1-3-7(8)15(28)23-32(29,30)17-21-13(19)10-14(22-17)24(6-20-10)16-12(27)11(26)9(5-25)31-16/h1-4,6,9,11-12,16,25-27H,5H2,(H,23,28)(H2,19,21,22)/t9-,11?,12?,16-/m1/s1
InChIKeyMFWLDPORTGTRSL-ZDAQOXLSSA-N
XLogP-1.72
TPSA202.78 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 5-1.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide
CID 91096157
2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide
CID 91591325
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide
CID 91406023
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide?
The IUPAC name of N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide (CID 91000620) is N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide is Nc1nc(S(=O)(=O)NC(=O)c2ccccc2F)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide?
The InChIKey is MFWLDPORTGTRSL-ZDAQOXLSSA-N. The full InChI is InChI=1S/C17H17FN6O7S/c18-8-4-2-1-3-7(8)15(28)23-32(29,30)17-21-13(19)10-14(22-17)24(6-20-10)16-12(27)11(26)9(5-25)31-16/h1-4,6,9,11-12,16,25-27H,5H2,(H,23,28)(H2,19,21,22)/t9-,11?,12?,16-/m1/s1.
What are the key properties of N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide?
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide has a molecular weight of 468.42 g/mol, XLogP of -1.72, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 91000620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).