N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide

C23H27FN6O4 — CID 10917670

IUPACN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1F
InChIInChI=1S/C23H27FN6O4/c1-12-6-7-13(8-15(12)24)22(33)29-17-16(9-31)34-23(19(17)32)30-11-27-18-20(25-10-26-21(18)30)28-14-4-2-3-5-14/h6-8,10-11,14,16-17,19,23,31-32H,2-5,9H2,1H3,(H,29,33)(H,25,26,28)/t16-,17+,19-,23-/m1/s1
InChIKeyYWYJHFQCWJKEAG-PDPLOHQNSA-N
MW470.51 g/mol
LogP1.68
Rot. Bonds6

About N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide

N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide (PubChem CID 10917670) has the molecular formula C23H27FN6O4 and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide
PubChem CID10917670
Molecular FormulaC23H27FN6O4
Molecular Weight470.51 g/mol
Exact Mass470.21
IUPAC NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1F
InChIInChI=1S/C23H27FN6O4/c1-12-6-7-13(8-15(12)24)22(33)29-17-16(9-31)34-23(19(17)32)30-11-27-18-20(25-10-26-21(18)30)28-14-4-2-3-5-14/h6-8,10-11,14,16-17,19,23,31-32H,2-5,9H2,1H3,(H,29,33)(H,25,26,28)/t16-,17+,19-,23-/m1/s1
InChIKeyYWYJHFQCWJKEAG-PDPLOHQNSA-N
XLogP1.68
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide (CID 10917670) is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1F.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide?
The InChIKey is YWYJHFQCWJKEAG-PDPLOHQNSA-N. The full InChI is InChI=1S/C23H27FN6O4/c1-12-6-7-13(8-15(12)24)22(33)29-17-16(9-31)34-23(19(17)32)30-11-27-18-20(25-10-26-21(18)30)28-14-4-2-3-5-14/h6-8,10-11,14,16-17,19,23,31-32H,2-5,9H2,1H3,(H,29,33)(H,25,26,28)/t16-,17+,19-,23-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide?
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide has a molecular weight of 470.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 10917670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).